2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid

C8H6F3NO3 — CID 118846243

IUPAC2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(=O)[nH]c1F
InChIInChI=1S/C8H6F3NO3/c9-7(10)3-1-5(13)12-8(11)4(3)2-6(14)15/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyGXHCVAJQDDBMHR-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid

2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 118846243) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID118846243
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(=O)[nH]c1F
InChIInChI=1S/C8H6F3NO3/c9-7(10)3-1-5(13)12-8(11)4(3)2-6(14)15/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyGXHCVAJQDDBMHR-UHFFFAOYSA-N
XLogP1.08
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid (CID 118846243) is 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c(C(F)F)cc(=O)[nH]c1F.
What is the InChIKey of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is GXHCVAJQDDBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-7(10)3-1-5(13)12-8(11)4(3)2-6(14)15/h1,7H,2H2,(H,12,13)(H,14,15).
What are the key properties of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 221.13 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118846243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).