ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate

C9H8F3NO2 — CID 170947614

IUPACethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccnc(F)c1
InChIInChI=1S/C9H8F3NO2/c1-2-15-8(14)9(11,12)6-3-4-13-7(10)5-6/h3-5H,2H2,1H3
InChIKeyMKLXCFNISGZMCK-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.88
Rot. Bonds3

About ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate

ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate (PubChem CID 170947614) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
PubChem CID170947614
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Nameethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccnc(F)c1
InChIInChI=1S/C9H8F3NO2/c1-2-15-8(14)9(11,12)6-3-4-13-7(10)5-6/h3-5H,2H2,1H3
InChIKeyMKLXCFNISGZMCK-UHFFFAOYSA-N
XLogP1.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
CID 162398710
3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55271549
(3R)-3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55270877
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
CID 162400453
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
ethyl 2,2-difluoro-2-(3-methyl-4-propan-2-yloxyphenyl)acetate
CID 118647066
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate (CID 170947614) is ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate is CCOC(=O)C(F)(F)c1ccnc(F)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate?
The InChIKey is MKLXCFNISGZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-2-15-8(14)9(11,12)6-3-4-13-7(10)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate?
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate has a molecular weight of 219.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate is sourced from PubChem (CID 170947614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).