ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate

C12H10F3NO3 — CID 134643457

IUPACethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CO)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)3-7(5-16)4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyMQLIYTAWKMVHLU-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.25
Rot. Bonds3

About ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate

ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate (PubChem CID 134643457) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
PubChem CID134643457
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CO)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)3-7(5-16)4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyMQLIYTAWKMVHLU-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 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
CID 134650780
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate (CID 134643457) is ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(CO)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
The InChIKey is MQLIYTAWKMVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-19-11(18)10-8(6-17)3-7(5-16)4-9(10)12(13,14)15/h3-4,17H,2,6H2,1H3.
What are the key properties of ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate?
ethyl 4-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 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 134643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).