3-nitro-5-(trifluoromethyl)benzene-1,2-diamine

C7H6F3N3O2 — CID 5066063

IUPAC3-nitro-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)3-1-4(11)6(12)5(2-3)13(14)15/h1-2H,11-12H2
InChIKeyWQRYZWVAWJMKPB-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.78
Rot. Bonds1

About 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine

3-nitro-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 5066063) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-nitro-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID5066063
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name3-nitro-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)3-1-4(11)6(12)5(2-3)13(14)15/h1-2H,11-12H2
InChIKeyWQRYZWVAWJMKPB-UHFFFAOYSA-N
XLogP1.78
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-5-(trifluoromethyl)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

4-Amino-2,6-Dinitrotoluene
CID 29574
2-Amino-4,6-Dinitrotoluene
CID 37182
3,4-Dinitrotoluene
CID 11883
4-Methyl-2-nitroaniline
CID 6978
6-Nitro-m-toluidine
CID 11356
Benzenamine, 2-nitro-4-(trifluoromethyl)-
CID 67865
1,2-Benzenediamine, 3-nitro-N2-propyl-5-(trifluoromethyl)-
CID 3091255
Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
4-Methyl-2,6-dinitroaniline
CID 22892
3-Methyl-2,4,6-trinitroaniline
CID 96572
4,5-Dimethyl-2-nitrobenzenamine
CID 81445
4-tert-Butyl-2,6-dinitroaniline
CID 614200

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine (CID 5066063) is 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is WQRYZWVAWJMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)3-1-4(11)6(12)5(2-3)13(14)15/h1-2H,11-12H2.
What are the key properties of 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine?
3-nitro-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 221.14 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 5066063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).