1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C8H8F3NO4 — CID 118949088

IUPAC1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=CNC1
InChIInChI=1S/C6H7NO2.C2HF3O2/c8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h1-3,7H,4H2,(H,8,9);(H,6,7)
InChIKeyBKDATMXAWFBLHB-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.75
Rot. Bonds1

About 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118949088) has the molecular formula C8H8F3NO4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118949088
Molecular FormulaC8H8F3NO4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC Name1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=CNC1
InChIInChI=1S/C6H7NO2.C2HF3O2/c8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h1-3,7H,4H2,(H,8,9);(H,6,7)
InChIKeyBKDATMXAWFBLHB-UHFFFAOYSA-N
XLogP0.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 118949230
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CID 118951382
CID 118951382
CID 140668860
CID 140668860
CID 145032306
CID 145032306
CID 151123184
CID 151123184
CID 154460486
CID 154460486
CID 154942443
CID 154942443
CID 152274121
CID 152274121
CID 172414078
CID 172414078
CID 172414079
CID 172414079

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118949088) is 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CC=CNC1.
What is the InChIKey of 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BKDATMXAWFBLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C2HF3O2/c8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h1-3,7H,4H2,(H,8,9);(H,6,7).
What are the key properties of 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 239.15 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118949088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).