ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate

C11H9F3N2O2 — CID 171029685

IUPACethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)nc(F)c1C(F)F
InChIInChI=1S/C11H9F3N2O2/c1-2-18-8(17)4-6-3-7(5-15)16-11(14)9(6)10(12)13/h3,10H,2,4H2,1H3
InChIKeyUSCDPDSFSUFWAR-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate

ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate (PubChem CID 171029685) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
PubChem CID171029685
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)nc(F)c1C(F)F
InChIInChI=1S/C11H9F3N2O2/c1-2-18-8(17)4-6-3-7(5-15)16-11(14)9(6)10(12)13/h3,10H,2,4H2,1H3
InChIKeyUSCDPDSFSUFWAR-UHFFFAOYSA-N
XLogP2.14
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
CID 134633590
ethyl 2-(2-cyano-6-fluoro-4-pyridinyl)acetate
CID 171028546
ethyl 2-(2-cyano-5-fluoro-4-pyridinyl)acetate
CID 133097564
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107217
ethyl 2-[6-cyano-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 134686451
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
CID 133104669
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate (CID 171029685) is ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C#N)nc(F)c1C(F)F.
What is the InChIKey of ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The InChIKey is USCDPDSFSUFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-8(17)4-6-3-7(5-15)16-11(14)9(6)10(12)13/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate has a molecular weight of 258.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 171029685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).