4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one

C13H15FO2 — CID 19375883

IUPAC4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one
SMILESCC1(C)OCC(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FO2/c1-13(2)12(15)10(8-16-13)7-9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeyUIUGOROFRUWKMN-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.36
Rot. Bonds2

About 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one

4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one (PubChem CID 19375883) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one
PubChem CID19375883
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one
SMILESCC1(C)OCC(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FO2/c1-13(2)12(15)10(8-16-13)7-9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeyUIUGOROFRUWKMN-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one (CID 19375883) is 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one is CC1(C)OCC(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one?
The InChIKey is UIUGOROFRUWKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-13(2)12(15)10(8-16-13)7-9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one?
4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one has a molecular weight of 222.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2,2-dimethyloxolan-3-one is sourced from PubChem (CID 19375883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).