5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile

C7H8F3NO — CID 56954310

IUPAC5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-6(2,7(8,9)10)5(12)3-4-11/h3H2,1-2H3
InChIKeyLWSQHOCSKGCLKL-UHFFFAOYSA-N
MW179.14 g/mol
LogP2.06
Rot. Bonds2

About 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile

5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 56954310) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID56954310
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C(=O)CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-6(2,7(8,9)10)5(12)3-4-11/h3H2,1-2H3
InChIKeyLWSQHOCSKGCLKL-UHFFFAOYSA-N
XLogP2.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (CID 56954310) is 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C(=O)CC#N)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is LWSQHOCSKGCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-6(2,7(8,9)10)5(12)3-4-11/h3H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 179.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 56954310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).