methyl 2-(4-cyano-2,5-difluorophenyl)acetate

C10H7F2NO2 — CID 86694454

IUPACmethyl 2-(4-cyano-2,5-difluorophenyl)acetate
SMILESCOC(=O)Cc1cc(F)c(C#N)cc1F
InChIInChI=1S/C10H7F2NO2/c1-15-10(14)4-6-2-9(12)7(5-13)3-8(6)11/h2-3H,4H2,1H3
InChIKeyXSKIEEKZDPELGD-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.55
Rot. Bonds2

About methyl 2-(4-cyano-2,5-difluorophenyl)acetate

methyl 2-(4-cyano-2,5-difluorophenyl)acetate (PubChem CID 86694454) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 2-(4-cyano-2,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-2,5-difluorophenyl)acetate
PubChem CID86694454
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Namemethyl 2-(4-cyano-2,5-difluorophenyl)acetate
SMILESCOC(=O)Cc1cc(F)c(C#N)cc1F
InChIInChI=1S/C10H7F2NO2/c1-15-10(14)4-6-2-9(12)7(5-13)3-8(6)11/h2-3H,4H2,1H3
InChIKeyXSKIEEKZDPELGD-UHFFFAOYSA-N
XLogP1.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-(2,5-difluoro-4-hydroxyphenyl)acetate
CID 91755192
methyl 2-(4-cyano-5-fluoro-2-pyridinyl)acetate
CID 130982428
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-2,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-(4-cyano-2,5-difluorophenyl)acetate (CID 86694454) is methyl 2-(4-cyano-2,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(4-cyano-2,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(4-cyano-2,5-difluorophenyl)acetate is COC(=O)Cc1cc(F)c(C#N)cc1F.
What is the InChIKey of methyl 2-(4-cyano-2,5-difluorophenyl)acetate?
The InChIKey is XSKIEEKZDPELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c1-15-10(14)4-6-2-9(12)7(5-13)3-8(6)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-cyano-2,5-difluorophenyl)acetate?
methyl 2-(4-cyano-2,5-difluorophenyl)acetate has a molecular weight of 211.17 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-2,5-difluorophenyl)acetate is sourced from PubChem (CID 86694454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).