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

C16H16BrClFN — CID 107994518

IUPACN-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-6-10(2)7-13(19)8-11)14-5-4-12(18)9-15(14)17/h4-9,16,20H,3H2,1-2H3
InChIKeyNBXVXWPEFPRFFF-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.25
Rot. Bonds4

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

N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 107994518) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID107994518
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-6-10(2)7-13(19)8-11)14-5-4-12(18)9-15(14)17/h4-9,16,20H,3H2,1-2H3
InChIKeyNBXVXWPEFPRFFF-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-4-chlorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 107992938
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(2,4-dichlorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 63502767
N-[(2-bromo-4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107992961
N-[(2-bromo-4-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796773
N-[(4-bromo-3-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016605
N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016395
N-[(3,5-dichlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016496
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728
N-[(2-bromo-4-chlorophenyl)-(4-propylphenyl)methyl]ethanamine
CID 107987414
N-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine (CID 107994518) is N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(F)c1)c1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is NBXVXWPEFPRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-3-20-16(11-6-10(2)7-13(19)8-11)14-5-4-12(18)9-15(14)17/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine?
N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107994518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).