1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine

C16H16BrClFN — CID 106764641

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine
SMILESNC(CCCc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFN/c17-13-10-9-12(16(19)15(13)18)14(20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8,20H2
InChIKeyUKWYQCROZCJATQ-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.26
Rot. Bonds5

About 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine

1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine (PubChem CID 106764641) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine
PubChem CID106764641
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine
SMILESNC(CCCc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFN/c17-13-10-9-12(16(19)15(13)18)14(20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8,20H2
InChIKeyUKWYQCROZCJATQ-UHFFFAOYSA-N
XLogP5.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
CID 106762218
1-(5-bromo-2-fluorophenyl)-4-phenylbutan-1-amine
CID 114894528
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
1-(2-chloro-3-fluorophenyl)-3-phenylpropan-1-amine
CID 54088425
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 106762466
1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-amine
CID 115849493
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanamine
CID 106762672
(1R)-1,4-diphenylbutan-1-amine
CID 7131342
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenoxy)ethanamine
CID 106764386
1-(5-bromo-2-fluorophenyl)-3-phenylpropan-1-amine
CID 79742290
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 106762282

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine (CID 106764641) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine is NC(CCCc1ccccc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine?
The InChIKey is UKWYQCROZCJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c17-13-10-9-12(16(19)15(13)18)14(20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8,20H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine is sourced from PubChem (CID 106764641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).