ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate

C12H11F2NO4 — CID 134651520

IUPACethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(CO)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-4-10(19-12(13)14)9(6-16)8(7)5-15/h3-4,12,16H,2,6H2,1H3
InChIKeyMQHKBEWOBMNDJT-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.83
Rot. Bonds5

About ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate

ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate (PubChem CID 134651520) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
PubChem CID134651520
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(CO)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-4-10(19-12(13)14)9(6-16)8(7)5-15/h3-4,12,16H,2,6H2,1H3
InChIKeyMQHKBEWOBMNDJT-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

methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate (CID 134651520) is ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate is CCOC(=O)c1ccc(OC(F)F)c(CO)c1C#N.
What is the InChIKey of ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The InChIKey is MQHKBEWOBMNDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-18-11(17)7-3-4-10(19-12(13)14)9(6-16)8(7)5-15/h3-4,12,16H,2,6H2,1H3.
What are the key properties of ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
ethyl 2-cyano-4-(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-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 134651520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).