N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline

C15H12BrClF3N — CID 116698872

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
SMILESCc1cc(CNc2cc(Cl)cc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-4-10(2-3-14(9)16)8-21-13-6-11(15(18,19)20)5-12(17)7-13/h2-7,21H,8H2,1H3
InChIKeyUELFKJVCGICJRO-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.04
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline

N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline (PubChem CID 116698872) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
PubChem CID116698872
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
SMILESCc1cc(CNc2cc(Cl)cc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-4-10(2-3-14(9)16)8-21-13-6-11(15(18,19)20)5-12(17)7-13/h2-7,21H,8H2,1H3
InChIKeyUELFKJVCGICJRO-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

3-chloro-N-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 116699138
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 102837817
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66473781
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-5-(trifluoromethyl)aniline
CID 102881103
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 66473576
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699159
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 116699158

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline (CID 116698872) is N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline is Cc1cc(CNc2cc(Cl)cc(C(F)(F)F)c2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The InChIKey is UELFKJVCGICJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-9-4-10(2-3-14(9)16)8-21-13-6-11(15(18,19)20)5-12(17)7-13/h2-7,21H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(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]-3-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).