N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline

C14H12BrClFN — CID 113470978

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H12BrClFN/c1-9-4-12(17)7-13(5-9)18-8-10-2-3-11(15)6-14(10)16/h2-7,18H,8H2,1H3
InChIKeyYJXYKLMXGSFYTL-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline

N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline (PubChem CID 113470978) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
PubChem CID113470978
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H12BrClFN/c1-9-4-12(17)7-13(5-9)18-8-10-2-3-11(15)6-14(10)16/h2-7,18H,8H2,1H3
InChIKeyYJXYKLMXGSFYTL-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

N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
N-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoro-5-methylaniline
CID 79055350
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
4-[(4-bromo-2-chlorophenyl)methylamino]-2,6-dichlorophenol
CID 107678962
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylaniline
CID 107573481
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]-4,6-difluoroaniline
CID 106862279
N-[(2-chloro-4-methylphenyl)methyl]-2,4,6-trifluoroaniline
CID 106862809
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline (CID 113470978) is N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline is Cc1cc(F)cc(NCc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is YJXYKLMXGSFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-4-12(17)7-13(5-9)18-8-10-2-3-11(15)6-14(10)16/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline?
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-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 N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline is sourced from PubChem (CID 113470978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).