3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one

C15H20FNO2 — CID 139018070

IUPAC3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC1(C)CO)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO2/c1-11(12-3-5-13(16)6-4-12)9-14(19)17-8-7-15(17,2)10-18/h3-6,11,18H,7-10H2,1-2H3
InChIKeyLPGSJVCHLPZLIH-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.30
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one

3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one (PubChem CID 139018070) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one
PubChem CID139018070
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC1(C)CO)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO2/c1-11(12-3-5-13(16)6-4-12)9-14(19)17-8-7-15(17,2)10-18/h3-6,11,18H,7-10H2,1-2H3
InChIKeyLPGSJVCHLPZLIH-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
CID 139018033
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
CID 138038194
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347284
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one (CID 139018070) is 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one is CC(CC(=O)N1CCC1(C)CO)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one?
The InChIKey is LPGSJVCHLPZLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11(12-3-5-13(16)6-4-12)9-14(19)17-8-7-15(17,2)10-18/h3-6,11,18H,7-10H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one?
3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one is sourced from PubChem (CID 139018070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).