ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate

C12H11F2NO4 — CID 134651607

IUPACethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CO)c(OC(F)F)c1
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-8(5-15)9(6-16)10(4-7)19-12(13)14/h3-4,12,16H,2,6H2,1H3
InChIKeyNFMFFBNGFSKPIY-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate

ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate (PubChem CID 134651607) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
PubChem CID134651607
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CO)c(OC(F)F)c1
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-8(5-15)9(6-16)10(4-7)19-12(13)14/h3-4,12,16H,2,6H2,1H3
InChIKeyNFMFFBNGFSKPIY-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 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
CID 134641713
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)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
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 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate (CID 134651607) is ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate is CCOC(=O)c1cc(C#N)c(CO)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate?
The InChIKey is NFMFFBNGFSKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-8(5-15)9(6-16)10(4-7)19-12(13)14/h3-4,12,16H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate?
ethyl 3-cyano-5-(difluoromethoxy)-4-(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 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 134651607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).