4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline

C15H12BrClF3N — CID 106862738

IUPAC4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12BrClF3N/c1-9-2-3-10(14(17)6-9)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyMBUPZHNOXLLSHT-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.04
Rot. Bonds3

About 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline

4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 106862738) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID106862738
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC Name4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12BrClF3N/c1-9-2-3-10(14(17)6-9)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyMBUPZHNOXLLSHT-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-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

Related Compounds

4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
4-bromo-N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43680371
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053891
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 106862738) is 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline is Cc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is MBUPZHNOXLLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-9-2-3-10(14(17)6-9)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 378.62 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).