3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline

C14H12BrClFN — CID 114053891

IUPAC3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
SMILESCc1ccc(F)c(CNc2ccc(Cl)c(Br)c2)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-5-14(17)10(6-9)8-18-11-3-4-13(16)12(15)7-11/h2-7,18H,8H2,1H3
InChIKeyMZHCFSAOXWSRGC-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline

3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline (PubChem CID 114053891) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
PubChem CID114053891
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC Name3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
SMILESCc1ccc(F)c(CNc2ccc(Cl)c(Br)c2)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-5-14(17)10(6-9)8-18-11-3-4-13(16)12(15)7-11/h2-7,18H,8H2,1H3
InChIKeyMZHCFSAOXWSRGC-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

4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053753
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053971
3-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053885
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylpyridin-3-amine
CID 103824043
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053756
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
2-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 83235178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline (CID 114053891) is 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline is Cc1ccc(F)c(CNc2ccc(Cl)c(Br)c2)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline?
The InChIKey is MZHCFSAOXWSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-2-5-14(17)10(6-9)8-18-11-3-4-13(16)12(15)7-11/h2-7,18H,8H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline?
3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline 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 3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline is sourced from PubChem (CID 114053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).