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

C12H11F2NO4 — CID 134651598

IUPACethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(CO)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)10-8(5-15)7(6-16)3-4-9(10)19-12(13)14/h3-4,12,16H,2,6H2,1H3
InChIKeyMGHBJFUJWGNVEV-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.83
Rot. Bonds5

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

ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate (PubChem CID 134651598) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
PubChem CID134651598
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(CO)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)10-8(5-15)7(6-16)3-4-9(10)19-12(13)14/h3-4,12,16H,2,6H2,1H3
InChIKeyMGHBJFUJWGNVEV-UHFFFAOYSA-N
XLogP1.83
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate (CID 134651598) is ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate is CCOC(=O)c1c(OC(F)F)ccc(CO)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The InChIKey is MGHBJFUJWGNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-18-11(17)10-8(5-15)7(6-16)3-4-9(10)19-12(13)14/h3-4,12,16H,2,6H2,1H3.
What are the key properties of ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate has a molecular weight of 271.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 134651598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).