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

C7H4BrClF3N — CID 129201873

IUPAC6-bromo-2-chloro-3-(trifluoromethyl)aniline
SMILESNc1c(Br)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C7H4BrClF3N/c8-4-2-1-3(7(10,11)12)5(9)6(4)13/h1-2H,13H2
InChIKeyPLYPYTJGNRVZRX-UHFFFAOYSA-N
MW274.47 g/mol
LogP3.70
Rot. Bonds

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

6-bromo-2-chloro-3-(trifluoromethyl)aniline (PubChem CID 129201873) has the molecular formula C7H4BrClF3N and a molecular weight of 274.47 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name6-bromo-2-chloro-3-(trifluoromethyl)aniline
PubChem CID129201873
Molecular FormulaC7H4BrClF3N
Molecular Weight274.47 g/mol
Exact Mass272.92
IUPAC Name6-bromo-2-chloro-3-(trifluoromethyl)aniline
SMILESNc1c(Br)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C7H4BrClF3N/c8-4-2-1-3(7(10,11)12)5(9)6(4)13/h1-2H,13H2
InChIKeyPLYPYTJGNRVZRX-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-bromo-2-chloro-3-(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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-3-(trifluoromethyl)aniline?
The IUPAC name of 6-bromo-2-chloro-3-(trifluoromethyl)aniline (CID 129201873) is 6-bromo-2-chloro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 6-bromo-2-chloro-3-(trifluoromethyl)aniline?
The canonical SMILES for 6-bromo-2-chloro-3-(trifluoromethyl)aniline is Nc1c(Br)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of 6-bromo-2-chloro-3-(trifluoromethyl)aniline?
The InChIKey is PLYPYTJGNRVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF3N/c8-4-2-1-3(7(10,11)12)5(9)6(4)13/h1-2H,13H2.
What are the key properties of 6-bromo-2-chloro-3-(trifluoromethyl)aniline?
6-bromo-2-chloro-3-(trifluoromethyl)aniline has a molecular weight of 274.47 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 129201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).