4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride

C12H13ClF3N3 — CID 11403582

IUPAC4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3.ClH/c13-12(14,15)11-7-10(2-1-9(11)8-16)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H
InChIKeyOYUNPZLUCLXIHP-UHFFFAOYSA-N
MW291.70 g/mol
LogP2.41
Rot. Bonds1

About 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride

4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 11403582) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID11403582
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC Name4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3.ClH/c13-12(14,15)11-7-10(2-1-9(11)8-16)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H
InChIKeyOYUNPZLUCLXIHP-UHFFFAOYSA-N
XLogP2.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 11403582) is 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(N2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is OYUNPZLUCLXIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.ClH/c13-12(14,15)11-7-10(2-1-9(11)8-16)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H.
What are the key properties of 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 291.70 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 11403582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).