Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate

C10H11F2NO3 — CID 176032450

IUPACethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)CN1C=CC=C(C1=O)C(F)F
InChIInChI=1S/C10H11F2NO3/c1-2-16-8(14)6-13-5-3-4-7(9(11)12)10(13)15/h3-5,9H,2,6H2,1H3
InChIKeySBGHBJQAPRORTC-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.30
Rot. Bonds5

About Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate

Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate (PubChem CID 176032450) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound NameEthyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate
PubChem CID176032450
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)CN1C=CC=C(C1=O)C(F)F
InChIInChI=1S/C10H11F2NO3/c1-2-16-8(14)6-13-5-3-4-7(9(11)12)10(13)15/h3-5,9H,2,6H2,1H3
InChIKeySBGHBJQAPRORTC-UHFFFAOYSA-N
XLogP1.30
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate?
The IUPAC name of Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate (CID 176032450) is ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate is CCOC(=O)CN1C=CC=C(C1=O)C(F)F.
What is the InChIKey of Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate?
The InChIKey is SBGHBJQAPRORTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-2-16-8(14)6-13-5-3-4-7(9(11)12)10(13)15/h3-5,9H,2,6H2,1H3.
What are the key properties of Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate?
Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate has a molecular weight of 231.20 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[3-(difluoromethyl)-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 176032450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).