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

C12H13FO3 — CID 117321670

IUPAC1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
SMILESOC1(c2cc(F)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C12H13FO3/c13-9-6-8(12(14)2-3-12)7-10-11(9)16-5-1-4-15-10/h6-7,14H,1-5H2
InChIKeyNLACMQMBNHCTEH-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.97
Rot. Bonds1

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

1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol (PubChem CID 117321670) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
PubChem CID117321670
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
SMILESOC1(c2cc(F)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C12H13FO3/c13-9-6-8(12(14)2-3-12)7-10-11(9)16-5-1-4-15-10/h6-7,14H,1-5H2
InChIKeyNLACMQMBNHCTEH-UHFFFAOYSA-N
XLogP1.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117353309
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
1-(4-bromo-3,5-difluorophenyl)cyclobutan-1-ol
CID 164896669
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117458874
1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
CID 117393679
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117498212

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol (CID 117321670) is 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol is OC1(c2cc(F)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The InChIKey is NLACMQMBNHCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-9-6-8(12(14)2-3-12)7-10-11(9)16-5-1-4-15-10/h6-7,14H,1-5H2.
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol has a molecular weight of 224.23 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol is sourced from PubChem (CID 117321670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).