methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate

C11H8F3NO3 — CID 134647548

IUPACmethyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1CO
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)8-3-9(11(12,13)14)6(4-15)2-7(8)5-16/h2-3,16H,5H2,1H3
InChIKeyAODXPMVICROXLE-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.86
Rot. Bonds2

About methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate

methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate (PubChem CID 134647548) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
PubChem CID134647548
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Namemethyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1CO
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)8-3-9(11(12,13)14)6(4-15)2-7(8)5-16/h2-3,16H,5H2,1H3
InChIKeyAODXPMVICROXLE-UHFFFAOYSA-N
XLogP1.86
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate (CID 134647548) is methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(C#N)cc1CO.
What is the InChIKey of methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate?
The InChIKey is AODXPMVICROXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-18-10(17)8-3-9(11(12,13)14)6(4-15)2-7(8)5-16/h2-3,16H,5H2,1H3.
What are the key properties of methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate?
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate has a molecular weight of 259.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).