7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C11H11BrF2O2 — CID 103514479

IUPAC7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H11BrF2O2/c12-10(11(13)14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6,10-11H,1,4-5H2
InChIKeyKLSYVWIZGHTTFC-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.55
Rot. Bonds2

About 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 103514479) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID103514479
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H11BrF2O2/c12-10(11(13)14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6,10-11H,1,4-5H2
InChIKeyKLSYVWIZGHTTFC-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 103310700
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
CID 79660200
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 103514479) is 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine is FC(F)C(Br)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is KLSYVWIZGHTTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c12-10(11(13)14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6,10-11H,1,4-5H2.
What are the key properties of 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 293.11 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 103514479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).