1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H18F3N3 — CID 64758222

IUPAC1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCNCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3/c13-12(14,15)10-2-1-3-11(8-10,9-16)18-6-4-17-5-7-18/h10,17H,1-8H2
InChIKeyPZGAGDIAUCGDQC-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.91
Rot. Bonds1

About 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile

1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64758222) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64758222
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCNCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3/c13-12(14,15)10-2-1-3-11(8-10,9-16)18-6-4-17-5-7-18/h10,17H,1-8H2
InChIKeyPZGAGDIAUCGDQC-UHFFFAOYSA-N
XLogP1.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64758222) is 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(N2CCNCC2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is PZGAGDIAUCGDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c13-12(14,15)10-2-1-3-11(8-10,9-16)18-6-4-17-5-7-18/h10,17H,1-8H2.
What are the key properties of 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 261.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64758222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).