3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine

C16H16BrClFN — CID 22270718

IUPAC3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
SMILESCC(N)C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-10(20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6,20H2,1H3
InChIKeyZIYZHFFIZUWITA-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.92
Rot. Bonds4

About 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine

3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine (PubChem CID 22270718) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
PubChem CID22270718
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
SMILESCC(N)C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-10(20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6,20H2,1H3
InChIKeyZIYZHFFIZUWITA-UHFFFAOYSA-N
XLogP4.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine (CID 22270718) is 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine is CC(N)C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine?
The InChIKey is ZIYZHFFIZUWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10(20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6,20H2,1H3.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine?
3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine has a molecular weight of 356.67 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine is sourced from PubChem (CID 22270718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).