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

C11H14F3NO2 — CID 65393788

IUPAC2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCCCC1=O
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)8-17-6-5-10(7-15)4-2-1-3-9(10)16/h1-6,8H2
InChIKeyUVCDVNTWNYBRNS-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.61
Rot. Bonds4

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

2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile (PubChem CID 65393788) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
PubChem CID65393788
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCCCC1=O
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)8-17-6-5-10(7-15)4-2-1-3-9(10)16/h1-6,8H2
InChIKeyUVCDVNTWNYBRNS-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.61
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 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile (CID 65393788) is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile is N#CC1(CCOCC(F)(F)F)CCCCC1=O.
What is the InChIKey of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is UVCDVNTWNYBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c12-11(13,14)8-17-6-5-10(7-15)4-2-1-3-9(10)16/h1-6,8H2.
What are the key properties of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile?
2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 249.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65393788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).