4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline

C15H14BrClFN — CID 55193295

IUPAC4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14BrClFN/c1-9-5-12(16)6-10(2)15(9)19-8-11-3-4-13(17)14(18)7-11/h3-7,19H,8H2,1-2H3
InChIKeyPQCLZMVKRIIGBA-UHFFFAOYSA-N
MW342.64 g/mol
LogP5.47
Rot. Bonds3

About 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline

4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline (PubChem CID 55193295) has the molecular formula C15H14BrClFN and a molecular weight of 342.64 g/mol. Its IUPAC name is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
PubChem CID55193295
Molecular FormulaC15H14BrClFN
Molecular Weight342.64 g/mol
Exact Mass341.00
IUPAC Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14BrClFN/c1-9-5-12(16)6-10(2)15(9)19-8-11-3-4-13(17)14(18)7-11/h3-7,19H,8H2,1-2H3
InChIKeyPQCLZMVKRIIGBA-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818227
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63445396
4-bromo-N-[(3-chloro-4-methylphenyl)methyl]-2,6-difluoroaniline
CID 106816892
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 83076631
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-dimethylaniline
CID 63449116
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 82761517
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 63448979
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
4-bromo-2,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 63449383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline?
The IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline (CID 55193295) is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline?
The InChIKey is PQCLZMVKRIIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN/c1-9-5-12(16)6-10(2)15(9)19-8-11-3-4-13(17)14(18)7-11/h3-7,19H,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline?
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline has a molecular weight of 342.64 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 55193295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).