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

C14H16BrClO — CID 91437735

IUPAC2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(Br)CC1CCCC1
InChIInChI=1S/C14H16BrClO/c15-13(9-10-3-1-2-4-10)14(17)11-5-7-12(16)8-6-11/h5-8,10,13H,1-4,9H2
InChIKeyHQCXSAGDFLCOBP-UHFFFAOYSA-N
MW315.64 g/mol
LogP4.87
Rot. Bonds4

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

2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one (PubChem CID 91437735) has the molecular formula C14H16BrClO and a molecular weight of 315.64 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one
PubChem CID91437735
Molecular FormulaC14H16BrClO
Molecular Weight315.64 g/mol
Exact Mass314.01
IUPAC Name2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(Br)CC1CCCC1
InChIInChI=1S/C14H16BrClO/c15-13(9-10-3-1-2-4-10)14(17)11-5-7-12(16)8-6-11/h5-8,10,13H,1-4,9H2
InChIKeyHQCXSAGDFLCOBP-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 54.87
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

2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
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(2R)-2-bromo-1-(4-chlorophenyl)-3-piperidin-1-ylpropan-1-one
CID 97355460
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one
CID 44543116
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CID 59122121
1-chloro-4-(1,2-dicyclohexylethyl)benzene
CID 57050049
(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
1-(4-chlorophenyl)-3-cyclobutylpropan-2-ol
CID 65457870
ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
CID 18671703
1-(2-bromo-5-chlorophenyl)-2-cyclohexylethanol
CID 66156275
1-(1-bromo-2-cyclopropylethyl)-4-chlorobenzene
CID 63437413

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one?
The IUPAC name of 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one (CID 91437735) is 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one?
The canonical SMILES for 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one is O=C(c1ccc(Cl)cc1)C(Br)CC1CCCC1.
What is the InChIKey of 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one?
The InChIKey is HQCXSAGDFLCOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO/c15-13(9-10-3-1-2-4-10)14(17)11-5-7-12(16)8-6-11/h5-8,10,13H,1-4,9H2.
What are the key properties of 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one?
2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one has a molecular weight of 315.64 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one is sourced from PubChem (CID 91437735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).