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

C12H16F3NO2 — CID 65393991

IUPAC2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCCOCC(F)(F)F)CCCCC1=O
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)9-18-7-3-6-11(8-16)5-2-1-4-10(11)17/h1-7,9H2
InChIKeyXJMOPNFNTJHJMO-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.00
Rot. Bonds5

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

2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile (PubChem CID 65393991) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
PubChem CID65393991
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCCOCC(F)(F)F)CCCCC1=O
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)9-18-7-3-6-11(8-16)5-2-1-4-10(11)17/h1-7,9H2
InChIKeyXJMOPNFNTJHJMO-UHFFFAOYSA-N
XLogP3.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
2-oxo-1-(2-propoxyethyl)cyclopentane-1-carbonitrile
CID 106459269
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carbonitrile
CID 65379314
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
CID 80602622
1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
CID 62622346
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 62738365
1-(cyclopentylmethyl)-2-oxocyclopentane-1-carbonitrile
CID 65393588
1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile
CID 13218038
[1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropyl]methanol
CID 66023665
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393989

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile (CID 65393991) is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile is N#CC1(CCCOCC(F)(F)F)CCCCC1=O.
What is the InChIKey of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
The InChIKey is XJMOPNFNTJHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)9-18-7-3-6-11(8-16)5-2-1-4-10(11)17/h1-7,9H2.
What are the key properties of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile?
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile has a molecular weight of 263.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65393991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).