3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one

C13H14FN3O — CID 139018033

IUPAC3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
SMILESCC(CC(=O)N1CC2(C1)N=N2)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-9(10-2-4-11(14)5-3-10)6-12(18)17-7-13(8-17)15-16-13/h2-5,9H,6-8H2,1H3
InChIKeyYMDXJQNZNSOKCB-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.32
Rot. Bonds3

About 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one

3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one (PubChem CID 139018033) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
PubChem CID139018033
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
SMILESCC(CC(=O)N1CC2(C1)N=N2)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-9(10-2-4-11(14)5-3-10)6-12(18)17-7-13(8-17)15-16-13/h2-5,9H,6-8H2,1H3
InChIKeyYMDXJQNZNSOKCB-UHFFFAOYSA-N
XLogP2.32
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
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3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
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3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
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1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
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3-(4-fluorophenyl)-1-[2-(hydroxymethyl)-2-methylazetidin-1-yl]butan-1-one
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1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
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3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one (CID 139018033) is 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one is CC(CC(=O)N1CC2(C1)N=N2)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one?
The InChIKey is YMDXJQNZNSOKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9(10-2-4-11(14)5-3-10)6-12(18)17-7-13(8-17)15-16-13/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one?
3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one has a molecular weight of 247.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one is sourced from PubChem (CID 139018033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).