ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate

C12H9F4NO3 — CID 134651759

IUPACethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)F)ccc(OC(F)F)c1C#N
InChIInChI=1S/C12H9F4NO3/c1-2-19-11(18)9-6(10(13)14)3-4-8(7(9)5-17)20-12(15)16/h3-4,10,12H,2H2,1H3
InChIKeyQWNPCESEKFKVPS-UHFFFAOYSA-N
MW291.20 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate

ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate (PubChem CID 134651759) has the molecular formula C12H9F4NO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
PubChem CID134651759
Molecular FormulaC12H9F4NO3
Molecular Weight291.20 g/mol
Exact Mass291.05
IUPAC Nameethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)F)ccc(OC(F)F)c1C#N
InChIInChI=1S/C12H9F4NO3/c1-2-19-11(18)9-6(10(13)14)3-4-8(7(9)5-17)20-12(15)16/h3-4,10,12H,2H2,1H3
InChIKeyQWNPCESEKFKVPS-UHFFFAOYSA-N
XLogP3.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate (CID 134651759) is ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate is CCOC(=O)c1c(C(F)F)ccc(OC(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate?
The InChIKey is QWNPCESEKFKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO3/c1-2-19-11(18)9-6(10(13)14)3-4-8(7(9)5-17)20-12(15)16/h3-4,10,12H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate?
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate has a molecular weight of 291.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate is sourced from PubChem (CID 134651759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).