methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate

C12H11F2NO3 — CID 134649366

IUPACmethyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCC#N)cc(OC(F)F)c1
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)9-5-8(3-2-4-15)6-10(7-9)18-12(13)14/h5-7,12H,2-3H2,1H3
InChIKeyVYLXJTNBIAPSHM-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate

methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate (PubChem CID 134649366) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
PubChem CID134649366
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCC#N)cc(OC(F)F)c1
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)9-5-8(3-2-4-15)6-10(7-9)18-12(13)14/h5-7,12H,2-3H2,1H3
InChIKeyVYLXJTNBIAPSHM-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

methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate (CID 134649366) is methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate is COC(=O)c1cc(CCC#N)cc(OC(F)F)c1.
What is the InChIKey of methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate?
The InChIKey is VYLXJTNBIAPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-17-11(16)9-5-8(3-2-4-15)6-10(7-9)18-12(13)14/h5-7,12H,2-3H2,1H3.
What are the key properties of methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate?
methyl 3-(2-cyanoethyl)-5-(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 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 134649366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).