6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine

C11H9BrF4O2 — CID 79660200

IUPAC6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)C(F)(F)C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9BrF4O2/c12-9(11(15,16)10(13)14)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10H,3-4H2
InChIKeyYPAFOJWNPFXAJT-UHFFFAOYSA-N
MW329.09 g/mol
LogP3.79
Rot. Bonds3

About 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine

6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 79660200) has the molecular formula C11H9BrF4O2 and a molecular weight of 329.09 g/mol. Its IUPAC name is 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID79660200
Molecular FormulaC11H9BrF4O2
Molecular Weight329.09 g/mol
Exact Mass327.97
IUPAC Name6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)C(F)(F)C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9BrF4O2/c12-9(11(15,16)10(13)14)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10H,3-4H2
InChIKeyYPAFOJWNPFXAJT-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 103310700
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097900
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
1-(1-bromo-2,2,3,3-tetrafluoropropyl)-4-chlorobenzene
CID 79660642

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine (CID 79660200) is 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine is FC(F)C(F)(F)C(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YPAFOJWNPFXAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O2/c12-9(11(15,16)10(13)14)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10H,3-4H2.
What are the key properties of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine?
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 329.09 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 79660200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).