propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile

C17H30F3N3 — CID 145395008

IUPACpropane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
SMILESCCC.N#CCC1CCC(N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H22F3N3.C3H8/c15-14(16,17)11-19-7-9-20(10-8-19)13-3-1-12(2-4-13)5-6-18;1-3-2/h12-13H,1-5,7-11H2;3H2,1-2H3
InChIKeyZAOHZRQDFJLCOR-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.06
Rot. Bonds3

About propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile

propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile (PubChem CID 145395008) has the molecular formula C17H30F3N3 and a molecular weight of 333.44 g/mol. Its IUPAC name is propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Namepropane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
PubChem CID145395008
Molecular FormulaC17H30F3N3
Molecular Weight333.44 g/mol
Exact Mass333.24
IUPAC Namepropane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
SMILESCCC.N#CCC1CCC(N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H22F3N3.C3H8/c15-14(16,17)11-19-7-9-20(10-8-19)13-3-1-12(2-4-13)5-6-18;1-3-2/h12-13H,1-5,7-11H2;3H2,1-2H3
InChIKeyZAOHZRQDFJLCOR-UHFFFAOYSA-N
XLogP4.06
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Fluoropiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268613
1-Methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine
CID 58235978
1-Methyl-4-[4-(trifluoromethyl)cyclohexyl]piperazine
CID 69939149
1-(2,2-Difluoroethyl)-4-(4-methylcyclohexyl)piperazine
CID 118553699
2-[1-Ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile
CID 132100699
2-[1-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile
CID 132100704
2-[4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
CID 132101537
2-[1-Methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
CID 132101543
2-[4-[Methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]acetonitrile
CID 132101770
1-(2,2-Difluoroethyl)-4-(4-propan-2-ylcyclohexyl)piperazine
CID 140906734
2-[4-[3-Ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-methylcyclohexyl]acetonitrile
CID 141642757
(2R)-2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 143290988

Frequently Asked Questions

What is the IUPAC name of propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile (CID 145395008) is propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile is CCC.N#CCC1CCC(N2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is ZAOHZRQDFJLCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3.C3H8/c15-14(16,17)11-19-7-9-20(10-8-19)13-3-1-12(2-4-13)5-6-18;1-3-2/h12-13H,1-5,7-11H2;3H2,1-2H3.
What are the key properties of propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 145395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).