6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol

C8H7FO4 — CID 117280329

IUPAC6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
SMILESOCc1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C8H7FO4/c9-7-4(2-10)8-6(1-5(7)11)12-3-13-8/h1,10-11H,2-3H2
InChIKeyCPLKLHYKQIVXPX-UHFFFAOYSA-N
MW186.14 g/mol
LogP0.75
Rot. Bonds1

About 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol

6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol (PubChem CID 117280329) has the molecular formula C8H7FO4 and a molecular weight of 186.14 g/mol. Its IUPAC name is 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
PubChem CID117280329
Molecular FormulaC8H7FO4
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Name6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
SMILESOCc1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C8H7FO4/c9-7-4(2-10)8-6(1-5(7)11)12-3-13-8/h1,10-11H,2-3H2
InChIKeyCPLKLHYKQIVXPX-UHFFFAOYSA-N
XLogP0.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methanol
CID 117289027
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
[12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol
CID 102021588
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117313514
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117328430
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol (CID 117280329) is 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol is OCc1c(F)c(O)cc2c1OCO2.
What is the InChIKey of 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The InChIKey is CPLKLHYKQIVXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4/c9-7-4(2-10)8-6(1-5(7)11)12-3-13-8/h1,10-11H,2-3H2.
What are the key properties of 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol?
6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol has a molecular weight of 186.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117280329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).