3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile

C13H18F3NO2 — CID 79856160

IUPAC3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3NO2/c1-11(2)4-3-5-12(8-17,10(11)18)6-7-19-9-13(14,15)16/h3-7,9H2,1-2H3
InChIKeyOWBOIBWPLLCMIW-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.24
Rot. Bonds4

About 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile

3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile (PubChem CID 79856160) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
PubChem CID79856160
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3NO2/c1-11(2)4-3-5-12(8-17,10(11)18)6-7-19-9-13(14,15)16/h3-7,9H2,1-2H3
InChIKeyOWBOIBWPLLCMIW-UHFFFAOYSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile (CID 79856160) is 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile is CC1(C)CCCC(C#N)(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is OWBOIBWPLLCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-11(2)4-3-5-12(8-17,10(11)18)6-7-19-9-13(14,15)16/h3-7,9H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 277.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79856160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).