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

C12H10F3NO3 — CID 134644098

IUPACethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(C#N)c1CO
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)7(5-16)3-4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyAZTHAXPBDMJSKG-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.25
Rot. Bonds3

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

ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate (PubChem CID 134644098) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
PubChem CID134644098
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(C#N)c1CO
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)7(5-16)3-4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyAZTHAXPBDMJSKG-UHFFFAOYSA-N
XLogP2.25
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate (CID 134644098) is ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(C(F)(F)F)ccc(C#N)c1CO.
What is the InChIKey of ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The InChIKey is AZTHAXPBDMJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)7(5-16)3-4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate has a molecular weight of 273.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).