1-chloro-4-phenylbutan-2-one

C10H11ClO — CID 10921160

IUPAC1-chloro-4-phenylbutan-2-one
SMILESO=C(CCl)CCc1ccccc1
InChIInChI=1S/C10H11ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyAUXNFZYATAMYJU-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.43
Rot. Bonds4

About 1-chloro-4-phenylbutan-2-one

1-chloro-4-phenylbutan-2-one (PubChem CID 10921160) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-chloro-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-chloro-4-phenylbutan-2-one
PubChem CID10921160
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name1-chloro-4-phenylbutan-2-one
SMILESO=C(CCl)CCc1ccccc1
InChIInChI=1S/C10H11ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyAUXNFZYATAMYJU-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylbutan-2-one?
The IUPAC name of 1-chloro-4-phenylbutan-2-one (CID 10921160) is 1-chloro-4-phenylbutan-2-one.
What is the SMILES notation for 1-chloro-4-phenylbutan-2-one?
The canonical SMILES for 1-chloro-4-phenylbutan-2-one is O=C(CCl)CCc1ccccc1.
What is the InChIKey of 1-chloro-4-phenylbutan-2-one?
The InChIKey is AUXNFZYATAMYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-chloro-4-phenylbutan-2-one?
1-chloro-4-phenylbutan-2-one has a molecular weight of 182.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylbutan-2-one is sourced from PubChem (CID 10921160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).