1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one

C13H16F2N2O — CID 116859873

IUPAC1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one
SMILESCC(=O)C(c1ccc(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16F2N2O/c1-9(18)13(17-6-4-16-5-7-17)10-2-3-11(14)12(15)8-10/h2-3,8,13,16H,4-7H2,1H3
InChIKeyQOVBKDIHQOZKBV-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.50
Rot. Bonds3

About 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one

1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one (PubChem CID 116859873) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one
PubChem CID116859873
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one
SMILESCC(=O)C(c1ccc(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16F2N2O/c1-9(18)13(17-6-4-16-5-7-17)10-2-3-11(14)12(15)8-10/h2-3,8,13,16H,4-7H2,1H3
InChIKeyQOVBKDIHQOZKBV-UHFFFAOYSA-N
XLogP1.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazol-5-yl)-1-piperazin-1-ylpropan-2-one
CID 116859880
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148515
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one (CID 116859873) is 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one is CC(=O)C(c1ccc(F)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one?
The InChIKey is QOVBKDIHQOZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-9(18)13(17-6-4-16-5-7-17)10-2-3-11(14)12(15)8-10/h2-3,8,13,16H,4-7H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one?
1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one is sourced from PubChem (CID 116859873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).