3-fluoro-4-(oxan-2-yl)butan-2-one

C9H15FO2 — CID 105435805

IUPAC3-fluoro-4-(oxan-2-yl)butan-2-one
SMILESCC(=O)C(F)CC1CCCCO1
InChIInChI=1S/C9H15FO2/c1-7(11)9(10)6-8-4-2-3-5-12-8/h8-9H,2-6H2,1H3
InChIKeyKDAGJIYYEIVRJG-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.87
Rot. Bonds3

About 3-fluoro-4-(oxan-2-yl)butan-2-one

3-fluoro-4-(oxan-2-yl)butan-2-one (PubChem CID 105435805) has the molecular formula C9H15FO2 and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-fluoro-4-(oxan-2-yl)butan-2-one
PubChem CID105435805
Molecular FormulaC9H15FO2
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name3-fluoro-4-(oxan-2-yl)butan-2-one
SMILESCC(=O)C(F)CC1CCCCO1
InChIInChI=1S/C9H15FO2/c1-7(11)9(10)6-8-4-2-3-5-12-8/h8-9H,2-6H2,1H3
InChIKeyKDAGJIYYEIVRJG-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-(oxan-2-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
2-fluoro-3-(oxan-2-yl)propanal
CID 105431408
(2R)-2-(2-methylpropyl)oxane
CID 58653197
2-(3-bromo-2-fluoropropyl)oxane
CID 122239838
2-(2,3-dimethylbutyl)oxane
CID 167069415
1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
CID 131515753
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
(2S)-2-fluoro-3-[(2R)-oxolan-2-yl]propan-1-amine
CID 129462699
1-(3,5-dimethylcyclohexyl)-2-(oxan-2-yl)ethanol
CID 113391295
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-2-yl)butan-2-one?
The IUPAC name of 3-fluoro-4-(oxan-2-yl)butan-2-one (CID 105435805) is 3-fluoro-4-(oxan-2-yl)butan-2-one.
What is the SMILES notation for 3-fluoro-4-(oxan-2-yl)butan-2-one?
The canonical SMILES for 3-fluoro-4-(oxan-2-yl)butan-2-one is CC(=O)C(F)CC1CCCCO1.
What is the InChIKey of 3-fluoro-4-(oxan-2-yl)butan-2-one?
The InChIKey is KDAGJIYYEIVRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-7(11)9(10)6-8-4-2-3-5-12-8/h8-9H,2-6H2,1H3.
What are the key properties of 3-fluoro-4-(oxan-2-yl)butan-2-one?
3-fluoro-4-(oxan-2-yl)butan-2-one has a molecular weight of 174.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-2-yl)butan-2-one is sourced from PubChem (CID 105435805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).