2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol

C12H15FO3 — CID 117325345

IUPAC2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1F)OCCCO2
InChIInChI=1S/C12H15FO3/c1-12(2,14)8-4-5-9-11(10(8)13)16-7-3-6-15-9/h4-5,14H,3,6-7H2,1-2H3
InChIKeyITKWWYPMNHBISL-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.21
Rot. Bonds1

About 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol

2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol (PubChem CID 117325345) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
PubChem CID117325345
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1F)OCCCO2
InChIInChI=1S/C12H15FO3/c1-12(2,14)8-4-5-9-11(10(8)13)16-7-3-6-15-9/h4-5,14H,3,6-7H2,1-2H3
InChIKeyITKWWYPMNHBISL-UHFFFAOYSA-N
XLogP2.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117302822
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
CID 117316786
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
5-(2-hydroxypropan-2-yl)-1,3-benzodioxol-4-ol
CID 117286045
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 84678952
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714
N-[(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]hydroxylamine
CID 117303638
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
CID 165343472

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol (CID 117325345) is 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol is CC(C)(O)c1ccc2c(c1F)OCCCO2.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol?
The InChIKey is ITKWWYPMNHBISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(2,14)8-4-5-9-11(10(8)13)16-7-3-6-15-9/h4-5,14H,3,6-7H2,1-2H3.
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol?
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol has a molecular weight of 226.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol is sourced from PubChem (CID 117325345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).