ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate

C12H9ClF2O3 — CID 114732688

IUPACethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H9ClF2O3/c1-2-17-11(16)12(14,15)10-6-7-5-8(13)3-4-9(7)18-10/h3-6H,2H2,1H3
InChIKeyTXWGYFNEFGYMRA-UHFFFAOYSA-N
MW274.65 g/mol
LogP3.74
Rot. Bonds3

About ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate

ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate (PubChem CID 114732688) has the molecular formula C12H9ClF2O3 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
PubChem CID114732688
Molecular FormulaC12H9ClF2O3
Molecular Weight274.65 g/mol
Exact Mass274.02
IUPAC Nameethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H9ClF2O3/c1-2-17-11(16)12(14,15)10-6-7-5-8(13)3-4-9(7)18-10/h3-6H,2H2,1H3
InChIKeyTXWGYFNEFGYMRA-UHFFFAOYSA-N
XLogP3.74
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
CID 54918457
1-amino-2-(5-chloro-1-benzofuran-2-yl)-3,3-dimethylbutan-2-ol
CID 114724598
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223
ethyl 3-[(5-chloro-1-benzofuran-2-carbonyl)amino]butanoate
CID 86813424
2-amino-1-(5-chloro-1-benzofuran-2-yl)-1-phenylethanol
CID 114724604
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
CID 62365474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate (CID 114732688) is ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate?
The InChIKey is TXWGYFNEFGYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2O3/c1-2-17-11(16)12(14,15)10-6-7-5-8(13)3-4-9(7)18-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate?
ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate has a molecular weight of 274.65 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 114732688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).