4-chloro-1-(4-cyclobutylphenyl)butan-1-one

C14H17ClO — CID 116505632

IUPAC4-chloro-1-(4-cyclobutylphenyl)butan-1-one
SMILESO=C(CCCCl)c1ccc(C2CCC2)cc1
InChIInChI=1S/C14H17ClO/c15-10-2-5-14(16)13-8-6-12(7-9-13)11-3-1-4-11/h6-9,11H,1-5,10H2
InChIKeyKVGALNIQHGCECX-UHFFFAOYSA-N
MW236.74 g/mol
LogP4.16
Rot. Bonds5

About 4-chloro-1-(4-cyclobutylphenyl)butan-1-one

4-chloro-1-(4-cyclobutylphenyl)butan-1-one (PubChem CID 116505632) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 4-chloro-1-(4-cyclobutylphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-cyclobutylphenyl)butan-1-one
PubChem CID116505632
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name4-chloro-1-(4-cyclobutylphenyl)butan-1-one
SMILESO=C(CCCCl)c1ccc(C2CCC2)cc1
InChIInChI=1S/C14H17ClO/c15-10-2-5-14(16)13-8-6-12(7-9-13)11-3-1-4-11/h6-9,11H,1-5,10H2
InChIKeyKVGALNIQHGCECX-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.16
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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1-(4-cyclopentylphenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
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1-(4-cyclobutylphenyl)-2-(methylamino)ethanone
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4-chloro-1-(2-cyclobutylphenyl)butan-1-one
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2-(4-aminophenyl)-1-(4-cyclobutylphenyl)ethanone
CID 116549633
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
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1-(4-cyclobutylphenyl)-2-ethylsulfanylethanone
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-cyclobutylphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-cyclobutylphenyl)butan-1-one (CID 116505632) is 4-chloro-1-(4-cyclobutylphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-cyclobutylphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-cyclobutylphenyl)butan-1-one is O=C(CCCCl)c1ccc(C2CCC2)cc1.
What is the InChIKey of 4-chloro-1-(4-cyclobutylphenyl)butan-1-one?
The InChIKey is KVGALNIQHGCECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c15-10-2-5-14(16)13-8-6-12(7-9-13)11-3-1-4-11/h6-9,11H,1-5,10H2.
What are the key properties of 4-chloro-1-(4-cyclobutylphenyl)butan-1-one?
4-chloro-1-(4-cyclobutylphenyl)butan-1-one has a molecular weight of 236.74 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-cyclobutylphenyl)butan-1-one is sourced from PubChem (CID 116505632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).