(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate

C8H6F3NO3 — CID 140668860

IUPAC(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=CNC1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(14)15-6(13)5-2-1-3-12-4-5/h1-3,12H,4H2
InChIKeyRMUSPBRUFHVGQW-UHFFFAOYSA-N
MW221.13 g/mol
LogP0.66
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate (PubChem CID 140668860) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
PubChem CID140668860
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=CNC1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(14)15-6(13)5-2-1-3-12-4-5/h1-3,12H,4H2
InChIKeyRMUSPBRUFHVGQW-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-Dihydropyridine-3-carboxylic acid t-butyl ester
CID 129784515
methyl 1-(trifluoromethyl)-2H-pyridine-3-carboxylate
CID 90801776
1,2-Dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118949088
(2,2,2-Trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate
CID 118949231
(2,2,2-trifluoroacetyl) 2-oxo-1H-pyridine-3-carboxylate
CID 140668852
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate
CID 142605858
3-(2,2,2-Trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
CID 145032306
[chloro(difluoro)methyl] 2-oxo-1H-pyridine-3-carboxylate
CID 149934295
3,3,3-trifluoropropyl 2-oxo-1H-pyridine-3-carboxylate
CID 174377219
Ethyl 4-fluoro-1,2-dihydropyridine-3-carboxylate
CID 176181496
(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate
CID 118949232
Methyl 5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylate
CID 151021036

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate (CID 140668860) is (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CC=CNC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate?
The InChIKey is RMUSPBRUFHVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)7(14)15-6(13)5-2-1-3-12-4-5/h1-3,12H,4H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate has a molecular weight of 221.13 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate is sourced from PubChem (CID 140668860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).