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

C16H16BrClFN — CID 107130382

IUPACN-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1)c1cccc(Br)c1Cl
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-8-7-10(2)14(19)9-11)12-5-4-6-13(17)15(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyAHBAWMPNCIHXBT-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.25
Rot. Bonds4

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

N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine (PubChem CID 107130382) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
PubChem CID107130382
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1)c1cccc(Br)c1Cl
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-8-7-10(2)14(19)9-11)12-5-4-6-13(17)15(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyAHBAWMPNCIHXBT-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine (CID 107130382) is N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(F)c1)c1cccc(Br)c1Cl.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The InChIKey is AHBAWMPNCIHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-3-20-16(11-8-7-10(2)14(19)9-11)12-5-4-6-13(17)15(12)18/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-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-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107130382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).