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

C7H4BrF3N2O2 — CID 11694872

IUPAC4-bromo-2-nitro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
InChIKeyPXTYWQVWAJBPIB-UHFFFAOYSA-N
MW285.02 g/mol
LogP2.96
Rot. Bonds1

About 4-bromo-2-nitro-5-(trifluoromethyl)aniline

4-bromo-2-nitro-5-(trifluoromethyl)aniline (PubChem CID 11694872) has the molecular formula C7H4BrF3N2O2 and a molecular weight of 285.02 g/mol. Its IUPAC name is 4-bromo-2-nitro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-5-(trifluoromethyl)aniline
PubChem CID11694872
Molecular FormulaC7H4BrF3N2O2
Molecular Weight285.02 g/mol
Exact Mass283.94
IUPAC Name4-bromo-2-nitro-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
InChIKeyPXTYWQVWAJBPIB-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)aniline (CID 11694872) is 4-bromo-2-nitro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-5-(trifluoromethyl)aniline?
The InChIKey is PXTYWQVWAJBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2.
What are the key properties of 4-bromo-2-nitro-5-(trifluoromethyl)aniline?
4-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 4-bromo-2-nitro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 11694872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).