10-Trifluoromethylaporphine - PubChem Public Chemical Database


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10-Trifluoromethylaporphine - Compound Summary (CID 48701)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	339.78249 [g/mol]
Molecular Formula	C₁₈H₁₇ClF₃N
H-Bond Donor	1
H-Bond Acceptor	4
Rotatable Bond Count	0
Exact Mass	339.100162
MonoIsotopic Mass	339.100162
Topological Polar Surface Area	4.4
Heavy Atom Count	23
Formal Charge	0
Complexity	421
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	2

PubChem Compound Data

Descriptors Computed from Structure:

Canonical SMILES: C[NH+]1CCC2=CC=CC3=C2C1CC4=C3C=C(C=C4)C(F)(F)F.[Cl-]
Isomeric SMILES: C[NH+]1CCC2=CC=CC3=C2[C@@H]1CC4=C3C=C(C=C4)C(F)(F)F.[Cl-]
InChI: InChI=1S/C18H16F3N.ClH/c1-22-8-7-11-3-2-4-14-15-10-13(18(19,
20)21)6-5-12(15)9-16(22)17(11)14;/h2-6,10,16H,7-9H2,1H3;1H/t16-;/m0./s1

InChIKey: JHNNBINHANHWTJ-NTISSMGPSA-N

PubChem Compound Data

Compound Information:

CID 48701

Create Date: 2005-08-08

Parent CID 48702

Unique Components: 2 Links

Similar Compounds: 27 Links

PubChem Substance Data

Substance Information:

Substances: 3 Links

Category: [for same structure substances]

Biological Properties: 1 Link
LeadScope ( 1 )

SID 49871447 - External ID: LS-21487

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 34713565 - External ID: 44301

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 187644 - External ID: 066968078


	2D		3D

Compound ID	48701
Molecular Weight	339.78249 [g/mol]
Molecular Formula	C₁₈H₁₇ClF₃N
H-Bond Donor	1
H-Bond Acceptor	4

Links

NLM Toxicology Link

Chemical Structure Search


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