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

C16H16BrClFN — CID 43674039

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine
SMILESCCC(NCc1ccc(Br)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C16H16BrClFN/c1-2-16(11-4-3-5-14(18)8-11)20-10-12-6-7-13(17)9-15(12)19/h3-9,16,20H,2,10H2,1H3
InChIKeyKGVOAQDTAZJNHZ-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.48
Rot. Bonds5

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

N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine (PubChem CID 43674039) 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)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine
PubChem CID43674039
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine
SMILESCCC(NCc1ccc(Br)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C16H16BrClFN/c1-2-16(11-4-3-5-14(18)8-11)20-10-12-6-7-13(17)9-15(12)19/h3-9,16,20H,2,10H2,1H3
InChIKeyKGVOAQDTAZJNHZ-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
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)propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine (CID 43674039) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine is CCC(NCc1ccc(Br)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine?
The InChIKey is KGVOAQDTAZJNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-2-16(11-4-3-5-14(18)8-11)20-10-12-6-7-13(17)9-15(12)19/h3-9,16,20H,2,10H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 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)propan-1-amine is sourced from PubChem (CID 43674039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).