2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one

C16H20BrClO — CID 44543116

IUPAC2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one
SMILESO=C(c1cccc(Cl)c1)C(Br)CCC1CCCCC1
InChIInChI=1S/C16H20BrClO/c17-15(10-9-12-5-2-1-3-6-12)16(19)13-7-4-8-14(18)11-13/h4,7-8,11-12,15H,1-3,5-6,9-10H2
InChIKeyDJZOHHIGVDEYDS-UHFFFAOYSA-N
MW343.69 g/mol
LogP5.65
Rot. Bonds5

About 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one

2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one (PubChem CID 44543116) has the molecular formula C16H20BrClO and a molecular weight of 343.69 g/mol. Its IUPAC name is 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one
PubChem CID44543116
Molecular FormulaC16H20BrClO
Molecular Weight343.69 g/mol
Exact Mass342.04
IUPAC Name2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one
SMILESO=C(c1cccc(Cl)c1)C(Br)CCC1CCCCC1
InChIInChI=1S/C16H20BrClO/c17-15(10-9-12-5-2-1-3-6-12)16(19)13-7-4-8-14(18)11-13/h4,7-8,11-12,15H,1-3,5-6,9-10H2
InChIKeyDJZOHHIGVDEYDS-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.69
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-bromo-3-cyclopentyl-1-phenylpropan-1-one
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2-(3-chlorophenyl)-4-cyclohexylbutan-1-amine
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(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
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1-(2-bromo-3-cyclopentylpropyl)-3-chlorobenzene
CID 63530757
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one?
The IUPAC name of 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one (CID 44543116) is 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one?
The canonical SMILES for 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one is O=C(c1cccc(Cl)c1)C(Br)CCC1CCCCC1.
What is the InChIKey of 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one?
The InChIKey is DJZOHHIGVDEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO/c17-15(10-9-12-5-2-1-3-6-12)16(19)13-7-4-8-14(18)11-13/h4,7-8,11-12,15H,1-3,5-6,9-10H2.
What are the key properties of 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one?
2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one has a molecular weight of 343.69 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one is sourced from PubChem (CID 44543116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).