ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate

C13H13F2NO4 — CID 134654550

IUPACethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(CO)c1C#N
InChIInChI=1S/C13H13F2NO4/c1-2-19-12(18)5-8-3-10(20-13(14)15)4-9(7-17)11(8)6-16/h3-4,13,17H,2,5,7H2,1H3
InChIKeyJABHBIGFYOKBIZ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate

ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate (PubChem CID 134654550) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
PubChem CID134654550
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Nameethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(CO)c1C#N
InChIInChI=1S/C13H13F2NO4/c1-2-19-12(18)5-8-3-10(20-13(14)15)4-9(7-17)11(8)6-16/h3-4,13,17H,2,5,7H2,1H3
InChIKeyJABHBIGFYOKBIZ-UHFFFAOYSA-N
XLogP1.76
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate (CID 134654550) is ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)cc(CO)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate?
The InChIKey is JABHBIGFYOKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-2-19-12(18)5-8-3-10(20-13(14)15)4-9(7-17)11(8)6-16/h3-4,13,17H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate?
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate has a molecular weight of 285.25 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 134654550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).