1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one

C15H21FN2O — CID 116924095

IUPAC1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
SMILESCC(C)(CC(=O)c1ccccc1F)N1CCNCC1
InChIInChI=1S/C15H21FN2O/c1-15(2,18-9-7-17-8-10-18)11-14(19)12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3
InChIKeyYTBLTJADBVPKDX-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one

1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one (PubChem CID 116924095) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
PubChem CID116924095
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
SMILESCC(C)(CC(=O)c1ccccc1F)N1CCNCC1
InChIInChI=1S/C15H21FN2O/c1-15(2,18-9-7-17-8-10-18)11-14(19)12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3
InChIKeyYTBLTJADBVPKDX-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
4-amino-1-(2-fluorophenyl)-3,3-dimethylbutan-1-one
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4-(2-fluorophenyl)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-4-oxobutanamide
CID 110622566
3-(2-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 114831921
2-(azetidin-2-yl)-1-(2-fluorophenyl)ethanone
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3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
CID 60994521
1-cyclopentyl-3-methyl-3-piperazin-1-ylbutan-1-one
CID 116924102
1-(2-fluoro-3-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599250
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
3-methyl-3-piperazin-1-yl-N-thiophen-2-ylbutanamide
CID 115189180
3-methyl-3-piperazin-1-yl-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 115189200

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one (CID 116924095) is 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one is CC(C)(CC(=O)c1ccccc1F)N1CCNCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one?
The InChIKey is YTBLTJADBVPKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-15(2,18-9-7-17-8-10-18)11-14(19)12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one?
1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one has a molecular weight of 264.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 116924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).