2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline

C16H16BrClFN — CID 107610737

IUPAC2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2c(Cl)cc(F)cc2Br)cc1C
InChIInChI=1S/C16H16BrClFN/c1-9-4-11(3)12(5-10(9)2)8-20-16-14(17)6-13(19)7-15(16)18/h4-7,20H,8H2,1-3H3
InChIKeyCJSRUHDGWZNWOI-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.78
Rot. Bonds3

About 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 107610737) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID107610737
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2c(Cl)cc(F)cc2Br)cc1C
InChIInChI=1S/C16H16BrClFN/c1-9-4-11(3)12(5-10(9)2)8-20-16-14(17)6-13(19)7-15(16)18/h4-7,20H,8H2,1-3H3
InChIKeyCJSRUHDGWZNWOI-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
2-bromo-4,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43775035
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
2-bromo-6-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 107610436
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]-4,6-difluoroaniline
CID 106862279
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-chloro-N-[(2,4-dimethylphenyl)methyl]-4,6-difluoroaniline
CID 83081787
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
CID 107610481

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 107610737) is 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2c(Cl)cc(F)cc2Br)cc1C.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is CJSRUHDGWZNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-9-4-11(3)12(5-10(9)2)8-20-16-14(17)6-13(19)7-15(16)18/h4-7,20H,8H2,1-3H3.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 356.67 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 107610737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).