(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate

C8H6F3NO3 — CID 142605858

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

About (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate

(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate (PubChem CID 142605858) 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-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate
PubChem CID142605858
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CCNC=C1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(14)15-6(13)5-1-3-12-4-2-5/h1-3,12H,4H2
InChIKeyVGNPEPDDINMQBD-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

(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
CID 140668860
(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate
CID 174725610
Methyl 2-hydroxy-3-(trifluoromethyl)isonicotinate
CID 118704466
methyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130097202
Ethyl 3-(trifluoromethyl)-1,2-dihydropyridine-4-carboxylate
CID 149627264
Methyl 1,2-dihydropyridine-4-carboxylate
CID 424915
Ethyl 1,2-dihydropyridine-4-carboxylate
CID 6396302
Tert-butyl 1,2-dihydropyridine-4-carboxylate
CID 149954580
1,2-Dihydropyridine-4-carbonyl 1,2-dihydropyridine-4-carboxylate
CID 155759460

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate (CID 142605858) is (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CCNC=C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate?
The InChIKey is VGNPEPDDINMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)7(14)15-6(13)5-1-3-12-4-2-5/h1-3,12H,4H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate?
(2,2,2-trifluoroacetyl) 1,2-dihydropyridine-4-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-4-carboxylate is sourced from PubChem (CID 142605858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).