methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate

C11H11F3O4 — CID 138986364

IUPACmethyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)c(CO)c1
InChIInChI=1S/C11H11F3O4/c1-17-10(16)7-2-3-9(8(4-7)5-15)18-6-11(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyPJDYRMLEXTUCKX-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate

methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 138986364) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
PubChem CID138986364
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Namemethyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)c(CO)c1
InChIInChI=1S/C11H11F3O4/c1-17-10(16)7-2-3-9(8(4-7)5-15)18-6-11(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyPJDYRMLEXTUCKX-UHFFFAOYSA-N
XLogP1.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 43268000
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
CID 134284664
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate (CID 138986364) is methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1ccc(OCC(F)(F)F)c(CO)c1.
What is the InChIKey of methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is PJDYRMLEXTUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-17-10(16)7-2-3-9(8(4-7)5-15)18-6-11(12,13)14/h2-4,15H,5-6H2,1H3.
What are the key properties of methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate?
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 264.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 138986364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).