methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate

C12H11F2NO2 — CID 134613776

IUPACmethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCc1cc(C#N)c(C(F)F)c(C(=O)OC)c1
InChIInChI=1S/C12H11F2NO2/c1-3-7-4-8(6-15)10(11(13)14)9(5-7)12(16)17-2/h4-5,11H,3H2,1-2H3
InChIKeyWDLOPMLESWNHHQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.84
Rot. Bonds3

About methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate

methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate (PubChem CID 134613776) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
PubChem CID134613776
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Namemethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCc1cc(C#N)c(C(F)F)c(C(=O)OC)c1
InChIInChI=1S/C12H11F2NO2/c1-3-7-4-8(6-15)10(11(13)14)9(5-7)12(16)17-2/h4-5,11H,3H2,1-2H3
InChIKeyWDLOPMLESWNHHQ-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 134661234

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The IUPAC name of methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate (CID 134613776) is methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate.
What is the SMILES notation for methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The canonical SMILES for methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate is CCc1cc(C#N)c(C(F)F)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The InChIKey is WDLOPMLESWNHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-7-4-8(6-15)10(11(13)14)9(5-7)12(16)17-2/h4-5,11H,3H2,1-2H3.
What are the key properties of methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate has a molecular weight of 239.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate is sourced from PubChem (CID 134613776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).