2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

C12H15FO3 — CID 117325368

IUPAC2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESCC(CO)c1cc2c(cc1F)OCCCO2
InChIInChI=1S/C12H15FO3/c1-8(7-14)9-5-11-12(6-10(9)13)16-4-2-3-15-11/h5-6,8,14H,2-4,7H2,1H3
InChIKeyVAWADMHDSVHELE-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.08
Rot. Bonds2

About 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (PubChem CID 117325368) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.

Molecular Properties

Compound Name2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
PubChem CID117325368
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESCC(CO)c1cc2c(cc1F)OCCCO2
InChIInChI=1S/C12H15FO3/c1-8(7-14)9-5-11-12(6-10(9)13)16-4-2-3-15-11/h5-6,8,14H,2-4,7H2,1H3
InChIKeyVAWADMHDSVHELE-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
CID 83922500
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922551
2-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 117297813
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (CID 117325368) is 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.
What is the SMILES notation for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The canonical SMILES for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is CC(CO)c1cc2c(cc1F)OCCCO2.
What is the InChIKey of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The InChIKey is VAWADMHDSVHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-8(7-14)9-5-11-12(6-10(9)13)16-4-2-3-15-11/h5-6,8,14H,2-4,7H2,1H3.
What are the key properties of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol has a molecular weight of 226.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is sourced from PubChem (CID 117325368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).