N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine

C16H16BrClFN — CID 63456843

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H16BrClFN/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3
InChIKeyYZLDHZDRYDQMRT-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.43
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine

N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine (PubChem CID 63456843) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
PubChem CID63456843
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H16BrClFN/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3
InChIKeyYZLDHZDRYDQMRT-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine (CID 63456843) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine is CC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The InChIKey is YZLDHZDRYDQMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 63456843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).