2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid

C13H12F3NO2 — CID 153193808

IUPAC2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1C=C(F)C(C2NC(C(=O)O)=CC=C2F)=C(F)C1
InChIInChI=1S/C13H12F3NO2/c1-6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-4,6,12,17H,5H2,1H3,(H,18,19)
InChIKeyWIOOTLXLCLDKHK-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.90
Rot. Bonds2

About 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid

2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 153193808) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid
PubChem CID153193808
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1C=C(F)C(C2NC(C(=O)O)=CC=C2F)=C(F)C1
InChIInChI=1S/C13H12F3NO2/c1-6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-4,6,12,17H,5H2,1H3,(H,18,19)
InChIKeyWIOOTLXLCLDKHK-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid (CID 153193808) is 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid is CC1C=C(F)C(C2NC(C(=O)O)=CC=C2F)=C(F)C1.
What is the InChIKey of 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid?
The InChIKey is WIOOTLXLCLDKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-6-4-8(15)11(9(16)5-6)12-7(14)2-3-10(17-12)13(18)19/h2-4,6,12,17H,5H2,1H3,(H,18,19).
What are the key properties of 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid?
2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoro-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 153193808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).