3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile

C7H6F3NO — CID 151448319

IUPAC3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESN#CC(C=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6(1-2-6)5(3-11)4-12/h4-5H,1-2H2
InChIKeyPFYQHLCUPVQFKB-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.67
Rot. Bonds2

About 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile

3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile (PubChem CID 151448319) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile
PubChem CID151448319
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile
SMILESN#CC(C=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6(1-2-6)5(3-11)4-12/h4-5H,1-2H2
InChIKeyPFYQHLCUPVQFKB-UHFFFAOYSA-N
XLogP1.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The IUPAC name of 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile (CID 151448319) is 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile.
What is the SMILES notation for 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The canonical SMILES for 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile is N#CC(C=O)C1(C(F)(F)F)CC1.
What is the InChIKey of 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
The InChIKey is PFYQHLCUPVQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)6(1-2-6)5(3-11)4-12/h4-5H,1-2H2.
What are the key properties of 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile?
3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile has a molecular weight of 177.12 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[1-(trifluoromethyl)cyclopropyl]propanenitrile is sourced from PubChem (CID 151448319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).