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

C13H17FO3 — CID 117353229

IUPAC1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
SMILESCC(O)Cc1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C13H17FO3/c1-8(15)4-9-5-11-12(17-7-16-11)6-10(9)13(2,3)14/h5-6,8,15H,4,7H2,1-3H3
InChIKeyKPQGBWIIKOELSF-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.54
Rot. Bonds3

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

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol (PubChem CID 117353229) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
PubChem CID117353229
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
SMILESCC(O)Cc1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C13H17FO3/c1-8(15)4-9-5-11-12(17-7-16-11)6-10(9)13(2,3)14/h5-6,8,15H,4,7H2,1-3H3
InChIKeyKPQGBWIIKOELSF-UHFFFAOYSA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.54
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]ethanol
CID 84690463
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
2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117435271
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117434900
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol?
The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol (CID 117353229) is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol.
What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol is CC(O)Cc1cc2c(cc1C(C)(C)F)OCO2.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol?
The InChIKey is KPQGBWIIKOELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-8(15)4-9-5-11-12(17-7-16-11)6-10(9)13(2,3)14/h5-6,8,15H,4,7H2,1-3H3.
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol?
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol has a molecular weight of 240.27 g/mol, XLogP of 2.54, 3 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]propan-2-ol is sourced from PubChem (CID 117353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).