6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid

C9H10F3NO2 — CID 138702777

IUPAC6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=C(CCC(F)(F)F)NC1
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)4-3-7-2-1-6(5-13-7)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeyMWSVRNJCMSVHDQ-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.83
Rot. Bonds3

About 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid

6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid (PubChem CID 138702777) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid
PubChem CID138702777
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=C(CCC(F)(F)F)NC1
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)4-3-7-2-1-6(5-13-7)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeyMWSVRNJCMSVHDQ-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid?
The IUPAC name of 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid (CID 138702777) is 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid is O=C(O)C1=CC=C(CCC(F)(F)F)NC1.
What is the InChIKey of 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid?
The InChIKey is MWSVRNJCMSVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)4-3-7-2-1-6(5-13-7)8(14)15/h1-2,13H,3-5H2,(H,14,15).
What are the key properties of 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid?
6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid has a molecular weight of 221.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoropropyl)-1,2-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 138702777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).