1-chloro-3-cyclobutyl-1-phenylpropan-2-one

C13H15ClO — CID 103164090

IUPAC1-chloro-3-cyclobutyl-1-phenylpropan-2-one
SMILESO=C(CC1CCC1)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO/c14-13(11-7-2-1-3-8-11)12(15)9-10-5-4-6-10/h1-3,7-8,10,13H,4-6,9H2
InChIKeyQCQUJPFKIUIZTI-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.73
Rot. Bonds4

About 1-chloro-3-cyclobutyl-1-phenylpropan-2-one

1-chloro-3-cyclobutyl-1-phenylpropan-2-one (PubChem CID 103164090) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 1-chloro-3-cyclobutyl-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-chloro-3-cyclobutyl-1-phenylpropan-2-one
PubChem CID103164090
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name1-chloro-3-cyclobutyl-1-phenylpropan-2-one
SMILESO=C(CC1CCC1)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO/c14-13(11-7-2-1-3-8-11)12(15)9-10-5-4-6-10/h1-3,7-8,10,13H,4-6,9H2
InChIKeyQCQUJPFKIUIZTI-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.73
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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3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
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1-hydroxy-3-(oxan-4-yl)-1-phenylpropan-2-one
CID 103458193
2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylacetamide
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2-chloro-N-cyclopentyloxy-2-phenylacetamide
CID 83228662
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
(3S)-4-cyclobutyl-3-phenylbutanoic acid
CID 165405443
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
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2-chloro-1-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-cyclobutyl-1-phenylpropan-2-one?
The IUPAC name of 1-chloro-3-cyclobutyl-1-phenylpropan-2-one (CID 103164090) is 1-chloro-3-cyclobutyl-1-phenylpropan-2-one.
What is the SMILES notation for 1-chloro-3-cyclobutyl-1-phenylpropan-2-one?
The canonical SMILES for 1-chloro-3-cyclobutyl-1-phenylpropan-2-one is O=C(CC1CCC1)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-3-cyclobutyl-1-phenylpropan-2-one?
The InChIKey is QCQUJPFKIUIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c14-13(11-7-2-1-3-8-11)12(15)9-10-5-4-6-10/h1-3,7-8,10,13H,4-6,9H2.
What are the key properties of 1-chloro-3-cyclobutyl-1-phenylpropan-2-one?
1-chloro-3-cyclobutyl-1-phenylpropan-2-one has a molecular weight of 222.72 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclobutyl-1-phenylpropan-2-one is sourced from PubChem (CID 103164090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).