2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid

C9H6F5NO3 — CID 118815129

IUPAC2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c(=O)[nH]c1C(F)F
InChIInChI=1S/C9H6F5NO3/c10-7(11)6-3(2-5(16)17)1-4(8(18)15-6)9(12,13)14/h1,7H,2H2,(H,15,18)(H,16,17)
InChIKeyAXLMRCUJJDNDEA-UHFFFAOYSA-N
MW271.14 g/mol
LogP1.96
Rot. Bonds3

About 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid

2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid (PubChem CID 118815129) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
PubChem CID118815129
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Name2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c(=O)[nH]c1C(F)F
InChIInChI=1S/C9H6F5NO3/c10-7(11)6-3(2-5(16)17)1-4(8(18)15-6)9(12,13)14/h1,7H,2H2,(H,15,18)(H,16,17)
InChIKeyAXLMRCUJJDNDEA-UHFFFAOYSA-N
XLogP1.96
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid (CID 118815129) is 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)c(=O)[nH]c1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The InChIKey is AXLMRCUJJDNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c10-7(11)6-3(2-5(16)17)1-4(8(18)15-6)9(12,13)14/h1,7H,2H2,(H,15,18)(H,16,17).
What are the key properties of 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid has a molecular weight of 271.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118815129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).