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

C11H9F2NO3 — CID 134646962

IUPACmethyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)cc1C(F)F
InChIInChI=1S/C11H9F2NO3/c1-16-9-4-7(10(12)13)8(11(15)17-2)3-6(9)5-14/h3-4,10H,1-2H3
InChIKeyJPERMEFVDKFJQS-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.29
Rot. Bonds3

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

methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate (PubChem CID 134646962) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
PubChem CID134646962
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)cc1C(F)F
InChIInChI=1S/C11H9F2NO3/c1-16-9-4-7(10(12)13)8(11(15)17-2)3-6(9)5-14/h3-4,10H,1-2H3
InChIKeyJPERMEFVDKFJQS-UHFFFAOYSA-N
XLogP2.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate?
The IUPAC name of methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate (CID 134646962) is methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate?
The canonical SMILES for methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate is COC(=O)c1cc(C#N)c(OC)cc1C(F)F.
What is the InChIKey of methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate?
The InChIKey is JPERMEFVDKFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-16-9-4-7(10(12)13)8(11(15)17-2)3-6(9)5-14/h3-4,10H,1-2H3.
What are the key properties of methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate?
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate has a molecular weight of 241.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate is sourced from PubChem (CID 134646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).