3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol

C8H7F3O3 — CID 84675776

IUPAC3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOCc1ccc(C(F)(F)F)c(O)c1O
InChIInChI=1S/C8H7F3O3/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,12-14H,3H2
InChIKeyXEQAOIGAKZSZIN-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.61
Rot. Bonds1

About 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol

3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol (PubChem CID 84675776) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol
PubChem CID84675776
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOCc1ccc(C(F)(F)F)c(O)c1O
InChIInChI=1S/C8H7F3O3/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,12-14H,3H2
InChIKeyXEQAOIGAKZSZIN-UHFFFAOYSA-N
XLogP1.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol (CID 84675776) is 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol is OCc1ccc(C(F)(F)F)c(O)c1O.
What is the InChIKey of 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is XEQAOIGAKZSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,12-14H,3H2.
What are the key properties of 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol?
3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 208.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 84675776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).