4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

C12H8F3N3O2 — CID 62809315

IUPAC4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8F3N3O2/c13-8-3-6(4-9(14)12(8)15)17-11-2-1-7(18(19)20)5-10(11)16/h1-5,17H,16H2
InChIKeyUQZWVUPWKPVIJW-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.34
Rot. Bonds3

About 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (PubChem CID 62809315) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
PubChem CID62809315
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8F3N3O2/c13-8-3-6(4-9(14)12(8)15)17-11-2-1-7(18(19)20)5-10(11)16/h1-5,17H,16H2
InChIKeyUQZWVUPWKPVIJW-UHFFFAOYSA-N
XLogP3.34
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
2-hydrazinyl-5-nitroaniline
CID 130769325
5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (CID 62809315) is 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is UQZWVUPWKPVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-8-3-6(4-9(14)12(8)15)17-11-2-1-7(18(19)20)5-10(11)16/h1-5,17H,16H2.
What are the key properties of 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 283.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 62809315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).