3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate

C9H8F3NO3 — CID 174377219

IUPAC3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCCC(F)(F)F)c1ccc[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-5-16-8(15)6-2-1-4-13-7(6)14/h1-2,4H,3,5H2,(H,13,14)
InChIKeyTZRPMSLUSLZDFQ-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.48
Rot. Bonds3

About 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate

3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 174377219) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate
PubChem CID174377219
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCCC(F)(F)F)c1ccc[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-5-16-8(15)6-2-1-4-13-7(6)14/h1-2,4H,3,5H2,(H,13,14)
InChIKeyTZRPMSLUSLZDFQ-UHFFFAOYSA-N
XLogP1.48
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate (CID 174377219) is 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate is O=C(OCCC(F)(F)F)c1ccc[nH]c1=O.
What is the InChIKey of 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is TZRPMSLUSLZDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)3-5-16-8(15)6-2-1-4-13-7(6)14/h1-2,4H,3,5H2,(H,13,14).
What are the key properties of 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate?
3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 174377219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).