1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone

C11H9BrF2O3 — CID 103513592

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone
SMILESO=C(c1cc2c(cc1Br)OCCCO2)C(F)F
InChIInChI=1S/C11H9BrF2O3/c12-7-5-9-8(16-2-1-3-17-9)4-6(7)10(15)11(13)14/h4-5,11H,1-3H2
InChIKeyLBHMEVKWVXXLTL-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.06
Rot. Bonds2

About 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone (PubChem CID 103513592) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone
PubChem CID103513592
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone
SMILESO=C(c1cc2c(cc1Br)OCCCO2)C(F)F
InChIInChI=1S/C11H9BrF2O3/c12-7-5-9-8(16-2-1-3-17-9)4-6(7)10(15)11(13)14/h4-5,11H,1-3H2
InChIKeyLBHMEVKWVXXLTL-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone with MolForge

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Related Compounds

3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
CID 79787065
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
CID 62934990
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
CID 43463570
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
CID 43340552
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
CID 84710170
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone (CID 103513592) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone is O=C(c1cc2c(cc1Br)OCCCO2)C(F)F.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone?
The InChIKey is LBHMEVKWVXXLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c12-7-5-9-8(16-2-1-3-17-9)4-6(7)10(15)11(13)14/h4-5,11H,1-3H2.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone has a molecular weight of 307.09 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone is sourced from PubChem (CID 103513592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).