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

C10H9F3O3 — CID 117339821

IUPAC3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOc1c(C(F)(F)F)ccc(C2(O)CC2)c1O
InChIInChI=1S/C10H9F3O3/c11-10(12,13)6-2-1-5(7(14)8(6)15)9(16)3-4-9/h1-2,14-16H,3-4H2
InChIKeyQIDQODZJNBMKIH-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.10
Rot. Bonds1

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

3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117339821) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol
PubChem CID117339821
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOc1c(C(F)(F)F)ccc(C2(O)CC2)c1O
InChIInChI=1S/C10H9F3O3/c11-10(12,13)6-2-1-5(7(14)8(6)15)9(16)3-4-9/h1-2,14-16H,3-4H2
InChIKeyQIDQODZJNBMKIH-UHFFFAOYSA-N
XLogP2.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.10
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-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol (CID 117339821) is 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol is Oc1c(C(F)(F)F)ccc(C2(O)CC2)c1O.
What is the InChIKey of 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is QIDQODZJNBMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)6-2-1-5(7(14)8(6)15)9(16)3-4-9/h1-2,14-16H,3-4H2.
What are the key properties of 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol?
3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 234.17 g/mol, XLogP of 2.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclopropyl)-6-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117339821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).