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

C14H20F3NO2 — CID 79855684

IUPAC3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C14H20F3NO2/c1-12(2)5-3-6-13(9-18,11(12)19)7-4-8-20-10-14(15,16)17/h3-8,10H2,1-2H3
InChIKeyVXOVHTUCTFCMOU-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.63
Rot. Bonds5

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

3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile (PubChem CID 79855684) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
PubChem CID79855684
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C14H20F3NO2/c1-12(2)5-3-6-13(9-18,11(12)19)7-4-8-20-10-14(15,16)17/h3-8,10H2,1-2H3
InChIKeyVXOVHTUCTFCMOU-UHFFFAOYSA-N
XLogP3.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.63
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-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile (CID 79855684) is 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile is CC1(C)CCCC(C#N)(CCCOCC(F)(F)F)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The InChIKey is VXOVHTUCTFCMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-12(2)5-3-6-13(9-18,11(12)19)7-4-8-20-10-14(15,16)17/h3-8,10H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
3,3-dimethyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.63, 5 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-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79855684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).