3-[(4-fluorophenyl)methyl]oxan-4-one

C12H13FO2 — CID 71648918

IUPAC3-[(4-fluorophenyl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10H,5-8H2
InChIKeyBNBCAWQPQNJENZ-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.97
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]oxan-4-one

3-[(4-fluorophenyl)methyl]oxan-4-one (PubChem CID 71648918) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]oxan-4-one
PubChem CID71648918
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name3-[(4-fluorophenyl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10H,5-8H2
InChIKeyBNBCAWQPQNJENZ-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]oxan-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]oxan-4-one (CID 71648918) is 3-[(4-fluorophenyl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]oxan-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]oxan-4-one is O=C1CCOCC1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]oxan-4-one?
The InChIKey is BNBCAWQPQNJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c13-11-3-1-9(2-4-11)7-10-8-15-6-5-12(10)14/h1-4,10H,5-8H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]oxan-4-one?
3-[(4-fluorophenyl)methyl]oxan-4-one has a molecular weight of 208.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]oxan-4-one is sourced from PubChem (CID 71648918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).