ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate

C13H13F2NO3 — CID 134654815

IUPACethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(C(F)F)cc1C#N
InChIInChI=1S/C13H13F2NO3/c1-3-19-12(17)6-8-5-11(18-2)10(13(14)15)4-9(8)7-16/h4-5,13H,3,6H2,1-2H3
InChIKeyCNCSQPILTNMTOH-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate

ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate (PubChem CID 134654815) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
PubChem CID134654815
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(C(F)F)cc1C#N
InChIInChI=1S/C13H13F2NO3/c1-3-19-12(17)6-8-5-11(18-2)10(13(14)15)4-9(8)7-16/h4-5,13H,3,6H2,1-2H3
InChIKeyCNCSQPILTNMTOH-UHFFFAOYSA-N
XLogP2.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
CID 134614472
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate (CID 134654815) is ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate is CCOC(=O)Cc1cc(OC)c(C(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate?
The InChIKey is CNCSQPILTNMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-3-19-12(17)6-8-5-11(18-2)10(13(14)15)4-9(8)7-16/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate?
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate has a molecular weight of 269.25 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate is sourced from PubChem (CID 134654815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).