methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate

C11H8F3NO4 — CID 134647530

IUPACmethyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(CO)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C11H8F3NO4/c1-18-10(17)8-7(5-16)3-2-6(4-15)9(8)19-11(12,13)14/h2-3,16H,5H2,1H3
InChIKeyRMQJOBGMPPRMGA-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate

methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate (PubChem CID 134647530) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
PubChem CID134647530
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Namemethyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(CO)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C11H8F3NO4/c1-18-10(17)8-7(5-16)3-2-6(4-15)9(8)19-11(12,13)14/h2-3,16H,5H2,1H3
InChIKeyRMQJOBGMPPRMGA-UHFFFAOYSA-N
XLogP1.74
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate (CID 134647530) is methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate is COC(=O)c1c(CO)ccc(C#N)c1OC(F)(F)F.
What is the InChIKey of methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate?
The InChIKey is RMQJOBGMPPRMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-18-10(17)8-7(5-16)3-2-6(4-15)9(8)19-11(12,13)14/h2-3,16H,5H2,1H3.
What are the key properties of methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate?
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate has a molecular weight of 275.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).