2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile

C13H14ClF2N3 — CID 133300121

IUPAC2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC(F)F)CC2)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c14-12-7-11(2-1-10(12)8-17)19-5-3-18(4-6-19)9-13(15)16/h1-2,7,13H,3-6,9H2
InChIKeyKLYLKTLLFGYMGL-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile (PubChem CID 133300121) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
PubChem CID133300121
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC(F)F)CC2)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c14-12-7-11(2-1-10(12)8-17)19-5-3-18(4-6-19)9-13(15)16/h1-2,7,13H,3-6,9H2
InChIKeyKLYLKTLLFGYMGL-UHFFFAOYSA-N
XLogP2.60
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile (CID 133300121) is 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CC(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile?
The InChIKey is KLYLKTLLFGYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c14-12-7-11(2-1-10(12)8-17)19-5-3-18(4-6-19)9-13(15)16/h1-2,7,13H,3-6,9H2.
What are the key properties of 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile has a molecular weight of 285.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133300121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).