1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol

C10H8BrF3O3 — CID 61087651

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
SMILESOC(c1cc2c(cc1Br)OCCO2)C(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c11-6-4-8-7(16-1-2-17-8)3-5(6)9(15)10(12,13)14/h3-4,9,15H,1-2H2
InChIKeyWLHVCLHSFYQONG-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.82
Rot. Bonds1

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol (PubChem CID 61087651) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
PubChem CID61087651
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
SMILESOC(c1cc2c(cc1Br)OCCO2)C(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c11-6-4-8-7(16-1-2-17-8)3-5(6)9(15)10(12,13)14/h3-4,9,15H,1-2H2
InChIKeyWLHVCLHSFYQONG-UHFFFAOYSA-N
XLogP2.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromo-2-fluorophenyl)methanol
CID 61080809
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210168
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
CID 114826706
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3,3-trifluoropropan-1-ol
CID 61082788
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol (CID 61087651) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol is OC(c1cc2c(cc1Br)OCCO2)C(F)(F)F.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol?
The InChIKey is WLHVCLHSFYQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-6-4-8-7(16-1-2-17-8)3-5(6)9(15)10(12,13)14/h3-4,9,15H,1-2H2.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol has a molecular weight of 313.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 61087651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).