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

C12H11F2NO3 — CID 134645280

IUPACethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)F)c1CO
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)10-7(5-15)3-4-8(11(13)14)9(10)6-16/h3-4,11,16H,2,6H2,1H3
InChIKeyHQVMMFNAZJNPJW-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.16
Rot. Bonds4

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

ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate (PubChem CID 134645280) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
PubChem CID134645280
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)F)c1CO
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)10-7(5-15)3-4-8(11(13)14)9(10)6-16/h3-4,11,16H,2,6H2,1H3
InChIKeyHQVMMFNAZJNPJW-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643662
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
CID 134641713
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
CID 131572700
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate (CID 134645280) is ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate is CCOC(=O)c1c(C#N)ccc(C(F)F)c1CO.
What is the InChIKey of ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate?
The InChIKey is HQVMMFNAZJNPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-12(17)10-7(5-15)3-4-8(11(13)14)9(10)6-16/h3-4,11,16H,2,6H2,1H3.
What are the key properties of ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate?
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate has a molecular weight of 255.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).