4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile

C13H20F3NO — CID 43292106

IUPAC4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO/c1-12(2,3)10-5-4-9(7-17)11(6-10)18-8-13(14,15)16/h9-11H,4-6,8H2,1-3H3
InChIKeyXZBDQYSJTFOZBV-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.92
Rot. Bonds2

About 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile

4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile (PubChem CID 43292106) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
PubChem CID43292106
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO/c1-12(2,3)10-5-4-9(7-17)11(6-10)18-8-13(14,15)16/h9-11H,4-6,8H2,1-3H3
InChIKeyXZBDQYSJTFOZBV-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile (CID 43292106) is 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The InChIKey is XZBDQYSJTFOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-12(2,3)10-5-4-9(7-17)11(6-10)18-8-13(14,15)16/h9-11H,4-6,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).