3-(4-fluorophenyl)-6-methyloxan-2-one

C12H13FO2 — CID 68640694

IUPAC3-(4-fluorophenyl)-6-methyloxan-2-one
SMILESCC1CCC(c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C12H13FO2/c1-8-2-7-11(12(14)15-8)9-3-5-10(13)6-4-9/h3-6,8,11H,2,7H2,1H3
InChIKeyTWPLMUSTPXVILW-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-fluorophenyl)-6-methyloxan-2-one

3-(4-fluorophenyl)-6-methyloxan-2-one (PubChem CID 68640694) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyloxan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyloxan-2-one
PubChem CID68640694
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name3-(4-fluorophenyl)-6-methyloxan-2-one
SMILESCC1CCC(c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C12H13FO2/c1-8-2-7-11(12(14)15-8)9-3-5-10(13)6-4-9/h3-6,8,11H,2,7H2,1H3
InChIKeyTWPLMUSTPXVILW-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyloxan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-6-methyloxan-2-one (CID 68640694) is 3-(4-fluorophenyl)-6-methyloxan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyloxan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyloxan-2-one is CC1CCC(c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyloxan-2-one?
The InChIKey is TWPLMUSTPXVILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-8-2-7-11(12(14)15-8)9-3-5-10(13)6-4-9/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyloxan-2-one?
3-(4-fluorophenyl)-6-methyloxan-2-one has a molecular weight of 208.23 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyloxan-2-one is sourced from PubChem (CID 68640694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).