3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile

C14H15F2N3O — CID 28705418

IUPAC3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H15F2N3O/c15-12-3-2-11(10-13(12)16)14(20)19-8-6-18(7-9-19)5-1-4-17/h2-3,10H,1,5-9H2
InChIKeyRTVBIPADBAFFHN-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.64
Rot. Bonds3

About 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile

3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 28705418) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID28705418
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H15F2N3O/c15-12-3-2-11(10-13(12)16)14(20)19-8-6-18(7-9-19)5-1-4-17/h2-3,10H,1,5-9H2
InChIKeyRTVBIPADBAFFHN-UHFFFAOYSA-N
XLogP1.64
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981002
3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 107794773
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
(3,4-difluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788576
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile (CID 28705418) is 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is RTVBIPADBAFFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c15-12-3-2-11(10-13(12)16)14(20)19-8-6-18(7-9-19)5-1-4-17/h2-3,10H,1,5-9H2.
What are the key properties of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 279.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 28705418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).