1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one

C13H16ClFN2O — CID 96667810

IUPAC1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O/c14-11-9-10(1-2-12(11)15)13(18)3-6-17-7-4-16-5-8-17/h1-2,9,16H,3-8H2
InChIKeyOCWPWHLRGQSHPK-UHFFFAOYSA-N
MW270.73 g/mol
LogP1.96
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one

1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one (PubChem CID 96667810) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
PubChem CID96667810
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O/c14-11-9-10(1-2-12(11)15)13(18)3-6-17-7-4-16-5-8-17/h1-2,9,16H,3-8H2
InChIKeyOCWPWHLRGQSHPK-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
CID 82136481
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
5-(3-piperazin-1-ylpropanoyl)-1,3-dihydrobenzimidazol-2-one
CID 96680051
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981002
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
3-chloro-N-cyclopropyl-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779560

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one (CID 96667810) is 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one is O=C(CCN1CCNCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is OCWPWHLRGQSHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-11-9-10(1-2-12(11)15)13(18)3-6-17-7-4-16-5-8-17/h1-2,9,16H,3-8H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one?
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 270.73 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 96667810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).