3-[(2,3-difluorophenyl)methyl]oxan-4-one

C12H12F2O2 — CID 106468736

IUPAC3-[(2,3-difluorophenyl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1cccc(F)c1F
InChIInChI=1S/C12H12F2O2/c13-10-3-1-2-8(12(10)14)6-9-7-16-5-4-11(9)15/h1-3,9H,4-7H2
InChIKeyGYABZIJCKMYHNF-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.11
Rot. Bonds2

About 3-[(2,3-difluorophenyl)methyl]oxan-4-one

3-[(2,3-difluorophenyl)methyl]oxan-4-one (PubChem CID 106468736) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]oxan-4-one
PubChem CID106468736
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name3-[(2,3-difluorophenyl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1cccc(F)c1F
InChIInChI=1S/C12H12F2O2/c13-10-3-1-2-8(12(10)14)6-9-7-16-5-4-11(9)15/h1-3,9H,4-7H2
InChIKeyGYABZIJCKMYHNF-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-oxooxan-3-yl)methyl]benzonitrile
CID 71649505
3-[(4-fluorophenyl)methyl]oxan-4-one
CID 71648918
3-benzyloxan-4-one
CID 58654175
4-[(2,3-difluorophenyl)methyl]thiolan-3-one
CID 83196682
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640
3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
CID 103057811
1-(2,3-difluorophenyl)-3-(oxolan-3-yl)propan-2-one
CID 103986174
2-[(2,3-difluorophenyl)methyl]cyclopentan-1-amine
CID 61381585
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 81009415
4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137106015
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]oxan-4-one?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]oxan-4-one (CID 106468736) is 3-[(2,3-difluorophenyl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]oxan-4-one?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]oxan-4-one is O=C1CCOCC1Cc1cccc(F)c1F.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]oxan-4-one?
The InChIKey is GYABZIJCKMYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-10-3-1-2-8(12(10)14)6-9-7-16-5-4-11(9)15/h1-3,9H,4-7H2.
What are the key properties of 3-[(2,3-difluorophenyl)methyl]oxan-4-one?
3-[(2,3-difluorophenyl)methyl]oxan-4-one has a molecular weight of 226.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]oxan-4-one is sourced from PubChem (CID 106468736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).