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

C15H12BrClF3N — CID 66473781

IUPACN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESCc1cc(CNc2ccc(Cl)cc2C(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-6-10(2-4-13(9)16)8-21-14-5-3-11(17)7-12(14)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyXJNVMSZRDYILOA-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.04
Rot. Bonds3

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

N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (PubChem CID 66473781) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
PubChem CID66473781
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESCc1cc(CNc2ccc(Cl)cc2C(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-6-10(2-4-13(9)16)8-21-14-5-3-11(17)7-12(14)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyXJNVMSZRDYILOA-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

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 104796648
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 116698872
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
N-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]-2-methylaniline
CID 173173608
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
CID 66472419
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (CID 66473781) is N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is Cc1cc(CNc2ccc(Cl)cc2C(F)(F)F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The InChIKey is XJNVMSZRDYILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-9-6-10(2-4-13(9)16)8-21-14-5-3-11(17)7-12(14)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(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 N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 66473781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).