ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate

C11H9F2NO3 — CID 134644856

IUPACethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(C#N)c(O)c1C(F)F
InChIInChI=1S/C11H9F2NO3/c1-2-17-11(16)7-4-3-6(5-14)9(15)8(7)10(12)13/h3-4,10,15H,2H2,1H3
InChIKeyWEAMLXDEAMGJPX-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.38
Rot. Bonds3

About ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate

ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate (PubChem CID 134644856) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
PubChem CID134644856
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Nameethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(C#N)c(O)c1C(F)F
InChIInChI=1S/C11H9F2NO3/c1-2-17-11(16)7-4-3-6(5-14)9(15)8(7)10(12)13/h3-4,10,15H,2H2,1H3
InChIKeyWEAMLXDEAMGJPX-UHFFFAOYSA-N
XLogP2.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate?
The IUPAC name of ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate (CID 134644856) is ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate.
What is the SMILES notation for ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate?
The canonical SMILES for ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate is CCOC(=O)c1ccc(C#N)c(O)c1C(F)F.
What is the InChIKey of ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate?
The InChIKey is WEAMLXDEAMGJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-2-17-11(16)7-4-3-6(5-14)9(15)8(7)10(12)13/h3-4,10,15H,2H2,1H3.
What are the key properties of ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate?
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate has a molecular weight of 241.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate is sourced from PubChem (CID 134644856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).