3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

C12H15FO3 — CID 117325306

IUPAC3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESOCCCc1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C12H15FO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h7-8,14H,1-6H2
InChIKeyZMPLZFBYWVXUSL-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.91
Rot. Bonds3

About 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (PubChem CID 117325306) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
PubChem CID117325306
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESOCCCc1cc(F)c2c(c1)OCCCO2
InChIInChI=1S/C12H15FO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h7-8,14H,1-6H2
InChIKeyZMPLZFBYWVXUSL-UHFFFAOYSA-N
XLogP1.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117353309
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117470159
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117321670
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (CID 117325306) is 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is OCCCc1cc(F)c2c(c1)OCCCO2.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The InChIKey is ZMPLZFBYWVXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c13-10-7-9(3-1-4-14)8-11-12(10)16-6-2-5-15-11/h7-8,14H,1-6H2.
What are the key properties of 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol has a molecular weight of 226.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is sourced from PubChem (CID 117325306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).