3-Fluoro-4-nitroaniline - PubChem Public Chemical Database

3-Fluoro-4-nitroaniline - Compound Summary (CID 75401)

Table of Contents

Substance Information

Category

Exports

BioActivity Results:

Tested in BioAssays: All: 6 Inactive: 6
BioActivity Summary: This Compound

with Similar Compounds

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

AID: 161 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the sgs1 mgt1 strain

more ...

Properties Computed from Structure:

Molecular Weight	156.114503 [g/mol]
Molecular Formula	C₆H₅FN₂O₂
XLogP3	0.8
H-Bond Donor	1
H-Bond Acceptor	4
Rotatable Bond Count	0
Exact Mass	156.033506
MonoIsotopic Mass	156.033506
Topological Polar Surface Area	69.2
Heavy Atom Count	11
Formal Charge	0
Complexity	159
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 3-fluoro-4-nitroaniline
Canonical SMILES: C1=CC(=C(C=C1N)F)[N+](=O)[O-]
InChI: InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2

InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N

Compound Information:

CID 75401

Create Date: 2005-03-26

Similar Compounds: 89 Links

Similar Conformers: 1922 Links View Conformers