ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate

C11H8F3NO3 — CID 134651458

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

About ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate

ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate (PubChem CID 134651458) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
PubChem CID134651458
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Nameethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)c(OC(F)F)c1
InChIInChI=1S/C11H8F3NO3/c1-2-17-10(16)6-3-7(5-15)9(12)8(4-6)18-11(13)14/h3-4,11H,2H2,1H3
InChIKeyBXMAZYMEXCMVCN-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 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate?
The IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate (CID 134651458) is ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate?
The canonical SMILES for ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate is CCOC(=O)c1cc(C#N)c(F)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate?
The InChIKey is BXMAZYMEXCMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-2-17-10(16)6-3-7(5-15)9(12)8(4-6)18-11(13)14/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate?
ethyl 3-cyano-5-(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 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate is sourced from PubChem (CID 134651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).