ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate

C13H13F2NO3 — CID 134654817

IUPACethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(C#N)c1C(F)F
InChIInChI=1S/C13H13F2NO3/c1-3-19-11(17)6-8-4-5-10(18-2)9(7-16)12(8)13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyFZSGVUUWYFIERP-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate

ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate (PubChem CID 134654817) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
PubChem CID134654817
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(C#N)c1C(F)F
InChIInChI=1S/C13H13F2NO3/c1-3-19-11(17)6-8-4-5-10(18-2)9(7-16)12(8)13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyFZSGVUUWYFIERP-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-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 134685984
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-(bromomethyl)-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652805
ethyl 4-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate (CID 134654817) is ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(C#N)c1C(F)F.
What is the InChIKey of ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate?
The InChIKey is FZSGVUUWYFIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-3-19-11(17)6-8-4-5-10(18-2)9(7-16)12(8)13(14)15/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate?
ethyl 2-[3-cyano-2-(difluoromethyl)-4-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-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate is sourced from PubChem (CID 134654817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).