1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol

C12H15FO3 — CID 84690463

IUPAC1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
SMILESCC(O)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C12H15FO3/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7,14H,6H2,1-3H3
InChIKeyPQFKCTKUFDQSJH-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.67
Rot. Bonds2

About 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol (PubChem CID 84690463) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
PubChem CID84690463
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
SMILESCC(O)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C12H15FO3/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7,14H,6H2,1-3H3
InChIKeyPQFKCTKUFDQSJH-UHFFFAOYSA-N
XLogP2.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
2-(6-bromo-1,3-benzodioxol-5-yl)propan-2-ol
CID 84709686
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol?
The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol (CID 84690463) is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol.
What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol is CC(O)c1cc2c(cc1C(C)(C)F)OCO2.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol?
The InChIKey is PQFKCTKUFDQSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol?
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol has a molecular weight of 226.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol is sourced from PubChem (CID 84690463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).