1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one

C15H19ClO — CID 141461272

IUPAC1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccc(C2CCC2Cl)c1
InChIInChI=1S/C15H19ClO/c1-15(2,3)14(17)11-6-4-5-10(9-11)12-7-8-13(12)16/h4-6,9,12-13H,7-8H2,1-3H3
InChIKeyGEYHWQSYFCJJJM-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.40
Rot. Bonds2

About 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one

1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 141461272) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID141461272
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccc(C2CCC2Cl)c1
InChIInChI=1S/C15H19ClO/c1-15(2,3)14(17)11-6-4-5-10(9-11)12-7-8-13(12)16/h4-6,9,12-13H,7-8H2,1-3H3
InChIKeyGEYHWQSYFCJJJM-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.40
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-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one (CID 141461272) is 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cccc(C2CCC2Cl)c1.
What is the InChIKey of 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is GEYHWQSYFCJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-15(2,3)14(17)11-6-4-5-10(9-11)12-7-8-13(12)16/h4-6,9,12-13H,7-8H2,1-3H3.
What are the key properties of 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one?
1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 250.77 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 141461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).