2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol

C11H12ClFO3 — CID 117369110

IUPAC2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
SMILESOCCc1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C11H12ClFO3/c12-9-10(13)7(2-3-14)6-8-11(9)16-5-1-4-15-8/h6,14H,1-5H2
InChIKeySQBBOIJGOJBFOA-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.18
Rot. Bonds2

About 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol

2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol (PubChem CID 117369110) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol.

Molecular Properties

Compound Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
PubChem CID117369110
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
SMILESOCCc1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C11H12ClFO3/c12-9-10(13)7(2-3-14)6-8-11(9)16-5-1-4-15-8/h6,14H,1-5H2
InChIKeySQBBOIJGOJBFOA-UHFFFAOYSA-N
XLogP2.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293
O-[2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
CID 117441363
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117400428
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
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)propanoic acid
CID 117439139
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol (CID 117369110) is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol.
What is the SMILES notation for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The canonical SMILES for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol is OCCc1cc2c(c(Cl)c1F)OCCCO2.
What is the InChIKey of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The InChIKey is SQBBOIJGOJBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c12-9-10(13)7(2-3-14)6-8-11(9)16-5-1-4-15-8/h6,14H,1-5H2.
What are the key properties of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol has a molecular weight of 246.66 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol is sourced from PubChem (CID 117369110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).