3-bromo-2-nitro-5-(trifluoromethyl)aniline

C7H4BrF3N2O2 — CID 99770461

IUPAC3-bromo-2-nitro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13(14)15/h1-2H,12H2
InChIKeyXFJISSTUEJKWTJ-UHFFFAOYSA-N
MW285.02 g/mol
LogP2.96
Rot. Bonds1

About 3-bromo-2-nitro-5-(trifluoromethyl)aniline

3-bromo-2-nitro-5-(trifluoromethyl)aniline (PubChem CID 99770461) has the molecular formula C7H4BrF3N2O2 and a molecular weight of 285.02 g/mol. Its IUPAC name is 3-bromo-2-nitro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-nitro-5-(trifluoromethyl)aniline
PubChem CID99770461
Molecular FormulaC7H4BrF3N2O2
Molecular Weight285.02 g/mol
Exact Mass283.94
IUPAC Name3-bromo-2-nitro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13(14)15/h1-2H,12H2
InChIKeyXFJISSTUEJKWTJ-UHFFFAOYSA-N
XLogP2.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.02
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-2-nitro-5-(trifluoromethyl)aniline 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

3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
4-bromo-2,6-difluoro-3-nitrobenzamide
CID 118338248
6-bromo-2-(difluoromethyl)-3-nitropyridin-4-amine
CID 118833688
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitro-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-2-nitro-5-(trifluoromethyl)aniline (CID 99770461) is 3-bromo-2-nitro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-2-nitro-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-2-nitro-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-nitro-5-(trifluoromethyl)aniline?
The InChIKey is XFJISSTUEJKWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13(14)15/h1-2H,12H2.
What are the key properties of 3-bromo-2-nitro-5-(trifluoromethyl)aniline?
3-bromo-2-nitro-5-(trifluoromethyl)aniline has a molecular weight of 285.02 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 99770461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).