ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate

C11H8F3NO3 — CID 134651468

IUPACethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1OC(F)F
InChIInChI=1S/C11H8F3NO3/c1-2-17-10(16)7-3-6(5-15)8(12)4-9(7)18-11(13)14/h3-4,11H,2H2,1H3
InChIKeyVEHSADMNFYTZEL-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate

ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate (PubChem CID 134651468) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
PubChem CID134651468
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Nameethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1OC(F)F
InChIInChI=1S/C11H8F3NO3/c1-2-17-10(16)7-3-6(5-15)8(12)4-9(7)18-11(13)14/h3-4,11H,2H2,1H3
InChIKeyVEHSADMNFYTZEL-UHFFFAOYSA-N
XLogP2.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate?
The IUPAC name of ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate (CID 134651468) is ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate.
What is the SMILES notation for ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate?
The canonical SMILES for ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate is CCOC(=O)c1cc(C#N)c(F)cc1OC(F)F.
What is the InChIKey of ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate?
The InChIKey is VEHSADMNFYTZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-2-17-10(16)7-3-6(5-15)8(12)4-9(7)18-11(13)14/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate?
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate has a molecular weight of 259.18 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate is sourced from PubChem (CID 134651468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).