2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline

C14H12BrClFN — CID 82761517

IUPAC2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-4-11(15)14(6-9)18-8-10-3-5-12(16)13(17)7-10/h2-7,18H,8H2,1H3
InChIKeyVGMDUSLJUJUOMA-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline

2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline (PubChem CID 82761517) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
PubChem CID82761517
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC Name2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-4-11(15)14(6-9)18-8-10-3-5-12(16)13(17)7-10/h2-7,18H,8H2,1H3
InChIKeyVGMDUSLJUJUOMA-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
2-bromo-5-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 82761852
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 83235178
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82762114
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63445396
2-bromo-N-[(4-bromophenyl)methyl]-5-methylaniline
CID 82762026
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
N-[(3-bromo-4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 105401099
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline (CID 82761517) is 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline is Cc1ccc(Br)c(NCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline?
The InChIKey is VGMDUSLJUJUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-2-4-11(15)14(6-9)18-8-10-3-5-12(16)13(17)7-10/h2-7,18H,8H2,1H3.
What are the key properties of 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline?
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline has a molecular weight of 328.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline is sourced from PubChem (CID 82761517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).