2-bromo-6-nitro-3-(trifluoromethyl)aniline

C7H4BrF3N2O2 — CID 131372104

IUPAC2-bromo-6-nitro-3-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])ccc(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF3N2O2/c8-5-3(7(9,10)11)1-2-4(6(5)12)13(14)15/h1-2H,12H2
InChIKeyPEJPWPHLXYVQEO-UHFFFAOYSA-N
MW285.02 g/mol
LogP2.96
Rot. Bonds1

About 2-bromo-6-nitro-3-(trifluoromethyl)aniline

2-bromo-6-nitro-3-(trifluoromethyl)aniline (PubChem CID 131372104) has the molecular formula C7H4BrF3N2O2 and a molecular weight of 285.02 g/mol. Its IUPAC name is 2-bromo-6-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-6-nitro-3-(trifluoromethyl)aniline
PubChem CID131372104
Molecular FormulaC7H4BrF3N2O2
Molecular Weight285.02 g/mol
Exact Mass283.94
IUPAC Name2-bromo-6-nitro-3-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])ccc(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF3N2O2/c8-5-3(7(9,10)11)1-2-4(6(5)12)13(14)15/h1-2H,12H2
InChIKeyPEJPWPHLXYVQEO-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'}

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Related Compounds

2-nitro-6-(trifluoromethyl)aniline
CID 10703457
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
2-bromo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
CID 50994279
3-nitro-5-(trifluoromethyl)pyridin-4-amine
CID 118811335
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-6-nitro-3-(trifluoromethyl)aniline (CID 131372104) is 2-bromo-6-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-6-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-6-nitro-3-(trifluoromethyl)aniline is Nc1c([N+](=O)[O-])ccc(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-6-nitro-3-(trifluoromethyl)aniline?
The InChIKey is PEJPWPHLXYVQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O2/c8-5-3(7(9,10)11)1-2-4(6(5)12)13(14)15/h1-2H,12H2.
What are the key properties of 2-bromo-6-nitro-3-(trifluoromethyl)aniline?
2-bromo-6-nitro-3-(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 2-bromo-6-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 131372104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).