2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile

C16H26F3N3 — CID 166883339

IUPAC2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
SMILESCCC1CN(C2CCC(CC#N)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C16H26F3N3/c1-2-14-11-21(9-10-22(14)12-16(17,18)19)15-5-3-13(4-6-15)7-8-20/h13-15H,2-7,9-12H2,1H3
InChIKeyNCQGCHKUOCSDDH-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile

2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile (PubChem CID 166883339) has the molecular formula C16H26F3N3 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
PubChem CID166883339
Molecular FormulaC16H26F3N3
Molecular Weight317.40 g/mol
Exact Mass317.21
IUPAC Name2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile
SMILESCCC1CN(C2CCC(CC#N)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C16H26F3N3/c1-2-14-11-21(9-10-22(14)12-16(17,18)19)15-5-3-13(4-6-15)7-8-20/h13-15H,2-7,9-12H2,1H3
InChIKeyNCQGCHKUOCSDDH-UHFFFAOYSA-N
XLogP3.42
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile (CID 166883339) is 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile is CCC1CN(C2CCC(CC#N)CC2)CCN1CC(F)(F)F.
What is the InChIKey of 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is NCQGCHKUOCSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3/c1-2-14-11-21(9-10-22(14)12-16(17,18)19)15-5-3-13(4-6-15)7-8-20/h13-15H,2-7,9-12H2,1H3.
What are the key properties of 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile?
2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 317.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 166883339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).