methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate

C12H11F2NO3 — CID 134649360

IUPACmethyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)F)c1CCC#N
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)9-4-2-6-10(18-12(13)14)8(9)5-3-7-15/h2,4,6,12H,3,5H2,1H3
InChIKeyZVDDSPDVVWTWNU-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.53
Rot. Bonds5

About methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate

methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate (PubChem CID 134649360) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
PubChem CID134649360
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)F)c1CCC#N
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)9-4-2-6-10(18-12(13)14)8(9)5-3-7-15/h2,4,6,12H,3,5H2,1H3
InChIKeyZVDDSPDVVWTWNU-UHFFFAOYSA-N
XLogP2.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile
CID 118808962
2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
CID 118842906
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609118
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
CID 134649366
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate (CID 134649360) is methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate is COC(=O)c1cccc(OC(F)F)c1CCC#N.
What is the InChIKey of methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate?
The InChIKey is ZVDDSPDVVWTWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-17-11(16)9-4-2-6-10(18-12(13)14)8(9)5-3-7-15/h2,4,6,12H,3,5H2,1H3.
What are the key properties of methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate?
methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate has a molecular weight of 255.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 134649360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).