2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile

C14H21F3N2 — CID 145394763

IUPAC2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(N2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)12-6-9-19(10-7-12)13-3-1-11(2-4-13)5-8-18/h11-13H,1-7,9-10H2
InChIKeyHXSHKQSSWZOXEX-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.73
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile

2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile (PubChem CID 145394763) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile
PubChem CID145394763
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(N2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)12-6-9-19(10-7-12)13-3-1-11(2-4-13)5-8-18/h11-13H,1-7,9-10H2
InChIKeyHXSHKQSSWZOXEX-UHFFFAOYSA-N
XLogP3.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile (CID 145394763) is 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile is N#CCC1CCC(N2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is HXSHKQSSWZOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c15-14(16,17)12-6-9-19(10-7-12)13-3-1-11(2-4-13)5-8-18/h11-13H,1-7,9-10H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile?
2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 145394763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).