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

C11H9F2NO2 — CID 134646972

IUPACmethyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(C(F)F)cc(C)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-6-3-7(10(12)13)4-8(9(6)5-14)11(15)16-2/h3-4,10H,1-2H3
InChIKeyIECQEZMMZIRGSP-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.59
Rot. Bonds2

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

methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate (PubChem CID 134646972) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
PubChem CID134646972
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Namemethyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(C(F)F)cc(C)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-6-3-7(10(12)13)4-8(9(6)5-14)11(15)16-2/h3-4,10H,1-2H3
InChIKeyIECQEZMMZIRGSP-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate?
The IUPAC name of methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate (CID 134646972) is methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate?
The canonical SMILES for methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate is COC(=O)c1cc(C(F)F)cc(C)c1C#N.
What is the InChIKey of methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate?
The InChIKey is IECQEZMMZIRGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-6-3-7(10(12)13)4-8(9(6)5-14)11(15)16-2/h3-4,10H,1-2H3.
What are the key properties of methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate?
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate has a molecular weight of 225.19 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate is sourced from PubChem (CID 134646972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).