1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C13H20F3N3 — CID 65421413

IUPAC1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCN1CCN(C2(C#N)CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H20F3N3/c1-18-6-8-19(9-7-18)12(10-17)4-2-11(3-5-12)13(14,15)16/h11H,2-9H2,1H3
InChIKeyLCBHZOBMANTKDM-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.25
Rot. Bonds1

About 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 65421413) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID65421413
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCN1CCN(C2(C#N)CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H20F3N3/c1-18-6-8-19(9-7-18)12(10-17)4-2-11(3-5-12)13(14,15)16/h11H,2-9H2,1H3
InChIKeyLCBHZOBMANTKDM-UHFFFAOYSA-N
XLogP2.25
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 65421413) is 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is CN1CCN(C2(C#N)CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is LCBHZOBMANTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-18-6-8-19(9-7-18)12(10-17)4-2-11(3-5-12)13(14,15)16/h11H,2-9H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 65421413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).