4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile

C10H9F3N2O — CID 55027702

IUPAC4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile
SMILESN#CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)8-3-4-9(16)15(7-8)6-2-1-5-14/h3-4,7H,1-2,6H2
InChIKeyUMNRLTIRJQPDGH-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.17
Rot. Bonds3

About 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile

4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile (PubChem CID 55027702) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile.

Molecular Properties

Compound Name4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile
PubChem CID55027702
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile
SMILESN#CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)8-3-4-9(16)15(7-8)6-2-1-5-14/h3-4,7H,1-2,6H2
InChIKeyUMNRLTIRJQPDGH-UHFFFAOYSA-N
XLogP2.17
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.17
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 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The IUPAC name of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile (CID 55027702) is 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile.
What is the SMILES notation for 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The canonical SMILES for 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile is N#CCCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The InChIKey is UMNRLTIRJQPDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)8-3-4-9(16)15(7-8)6-2-1-5-14/h3-4,7H,1-2,6H2.
What are the key properties of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile?
4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile has a molecular weight of 230.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanenitrile is sourced from PubChem (CID 55027702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).