3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile

C9H7F3N2O — CID 103368070

IUPAC3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile
SMILESN#CC(Cn1ccccc1=O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7(5-13)6-14-4-2-1-3-8(14)15/h1-4,7H,6H2
InChIKeyBYFQPEAOOYOOCM-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.55
Rot. Bonds2

About 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile (PubChem CID 103368070) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile
PubChem CID103368070
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile
SMILESN#CC(Cn1ccccc1=O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7(5-13)6-14-4-2-1-3-8(14)15/h1-4,7H,6H2
InChIKeyBYFQPEAOOYOOCM-UHFFFAOYSA-N
XLogP1.55
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile (CID 103368070) is 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile is N#CC(Cn1ccccc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile?
The InChIKey is BYFQPEAOOYOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)7(5-13)6-14-4-2-1-3-8(14)15/h1-4,7H,6H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile has a molecular weight of 216.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile is sourced from PubChem (CID 103368070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).