(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol

C10H10F2O3 — CID 125454964

IUPAC(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol
SMILESCC[C@@]1(O)COc2cc(F)c(F)cc2O1
InChIInChI=1S/C10H10F2O3/c1-2-10(13)5-14-8-3-6(11)7(12)4-9(8)15-10/h3-4,13H,2,5H2,1H3/t10-/m0/s1
InChIKeyXLVSLBMFKKIJDQ-JTQLQIEISA-N
MW216.18 g/mol
LogP1.83
Rot. Bonds1

About (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol

(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol (PubChem CID 125454964) has the molecular formula C10H10F2O3 and a molecular weight of 216.18 g/mol. Its IUPAC name is (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol
PubChem CID125454964
Molecular FormulaC10H10F2O3
Molecular Weight216.18 g/mol
Exact Mass216.06
IUPAC Name(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol
SMILESCC[C@@]1(O)COc2cc(F)c(F)cc2O1
InChIInChI=1S/C10H10F2O3/c1-2-10(13)5-14-8-3-6(11)7(12)4-9(8)15-10/h3-4,13H,2,5H2,1H3/t10-/m0/s1
InChIKeyXLVSLBMFKKIJDQ-JTQLQIEISA-N
XLogP1.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Benzodioxan
CID 10301
1,4-Benzodioxane-2-methanol
CID 19314
Ethanol, 2-(1,4-benzodioxan-2-yl)-
CID 98334
2-(2-Methoxyphenoxy)ethanol
CID 3804139
2,3,7,8-Tetrafluoro DBD
CID 180787
2,3-Dihydro-1,4-benzodioxin-2-ol
CID 110711
5,6,7,8-Tetrafluorobenzo-1,4-dioxane
CID 2776587
5,8-Difluoro-1,4-benzodioxane
CID 4464242
(S)-(7-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanol
CID 66887115
1,4-Benzodioxin-2-ethanol, 2,3-dihydro-3-methyl-
CID 44594
1-(2,3-Dihydro-1,4-benzodioxin-2-yl)ethan-1-ol
CID 3782314
5-Fluoro-2,3-dihydro-1,4-benzodioxine
CID 12464522

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol?
The IUPAC name of (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol (CID 125454964) is (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol.
What is the SMILES notation for (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol?
The canonical SMILES for (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol is CC[C@@]1(O)COc2cc(F)c(F)cc2O1.
What is the InChIKey of (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol?
The InChIKey is XLVSLBMFKKIJDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10F2O3/c1-2-10(13)5-14-8-3-6(11)7(12)4-9(8)15-10/h3-4,13H,2,5H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol?
(3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol has a molecular weight of 216.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-6,7-difluoro-2H-1,4-benzodioxin-3-ol is sourced from PubChem (CID 125454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).