methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate

C11H9F2NO2 — CID 134649599

IUPACmethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)cc1C
InChIInChI=1S/C11H9F2NO2/c1-6-3-9(10(12)13)7(5-14)4-8(6)11(15)16-2/h3-4,10H,1-2H3
InChIKeyIAOYIWQOLBIKEB-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.59
Rot. Bonds2

About methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate

methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate (PubChem CID 134649599) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
PubChem CID134649599
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Namemethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)cc1C
InChIInChI=1S/C11H9F2NO2/c1-6-3-9(10(12)13)7(5-14)4-8(6)11(15)16-2/h3-4,10H,1-2H3
InChIKeyIAOYIWQOLBIKEB-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 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate?
The IUPAC name of methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate (CID 134649599) is methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate is COC(=O)c1cc(C#N)c(C(F)F)cc1C.
What is the InChIKey of methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate?
The InChIKey is IAOYIWQOLBIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-6-3-9(10(12)13)7(5-14)4-8(6)11(15)16-2/h3-4,10H,1-2H3.
What are the key properties of methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate?
methyl 5-cyano-4-(difluoromethyl)-2-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 5-cyano-4-(difluoromethyl)-2-methylbenzoate is sourced from PubChem (CID 134649599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).