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

C15H12BrClF3N — CID 105401243

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(C(F)(F)F)cc2Cl)cc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-2-3-10(6-12(9)16)8-21-14-5-4-11(7-13(14)17)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyMGTOUOSTLNSKQG-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.04
Rot. Bonds3

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

N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline (PubChem CID 105401243) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
PubChem CID105401243
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(C(F)(F)F)cc2Cl)cc1Br
InChIInChI=1S/C15H12BrClF3N/c1-9-2-3-10(6-12(9)16)8-21-14-5-4-11(7-13(14)17)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyMGTOUOSTLNSKQG-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

[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992
N-[(3-bromofuran-2-yl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 106885189
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463408
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline (CID 105401243) is N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline is Cc1ccc(CNc2ccc(C(F)(F)F)cc2Cl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline?
The InChIKey is MGTOUOSTLNSKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-9-2-3-10(6-12(9)16)8-21-14-5-4-11(7-13(14)17)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline?
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(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-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 105401243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).