6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine

C12H9BrF6O2 — CID 103310700

IUPAC6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)C(C(Br)c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C12H9BrF6O2/c13-9(10(11(14,15)16)12(17,18)19)6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5,9-10H,3-4H2
InChIKeyZCVANSFAXIWJCJ-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.63
Rot. Bonds2

About 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine

6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 103310700) has the molecular formula C12H9BrF6O2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID103310700
Molecular FormulaC12H9BrF6O2
Molecular Weight379.09 g/mol
Exact Mass377.97
IUPAC Name6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)C(C(Br)c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C12H9BrF6O2/c13-9(10(11(14,15)16)12(17,18)19)6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5,9-10H,3-4H2
InChIKeyZCVANSFAXIWJCJ-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.63
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

6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
CID 79660200
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
(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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine (CID 103310700) is 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine is FC(F)(F)C(C(Br)c1ccc2c(c1)OCCO2)C(F)(F)F.
What is the InChIKey of 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZCVANSFAXIWJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF6O2/c13-9(10(11(14,15)16)12(17,18)19)6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5,9-10H,3-4H2.
What are the key properties of 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine?
6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 379.09 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 103310700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).