3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H10BrF3O2 — CID 63438642

IUPAC3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(F)c(C(Br)C2COc3ccccc3O2)c(F)c1
InChIInChI=1S/C15H10BrF3O2/c16-15(14-9(18)5-8(17)6-10(14)19)13-7-20-11-3-1-2-4-12(11)21-13/h1-6,13,15H,7H2
InChIKeyVPLAQNRWEIVABM-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.38
Rot. Bonds2

About 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63438642) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63438642
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Name3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(F)c(C(Br)C2COc3ccccc3O2)c(F)c1
InChIInChI=1S/C15H10BrF3O2/c16-15(14-9(18)5-8(17)6-10(14)19)13-7-20-11-3-1-2-4-12(11)21-13/h1-6,13,15H,7H2
InChIKeyVPLAQNRWEIVABM-UHFFFAOYSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.38
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

3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63440742
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 79700034
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanol
CID 65351033
[(2,6-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydrazine
CID 105230172
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63435532
2,3-dihydro-1,4-benzodioxin-3-yl-(2,4,6-trifluorophenyl)methanone
CID 43338535
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 65352808
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-2-methylphenyl)methanamine
CID 65352451
2,3-dihydro-1,4-benzodioxin-3-yl-(3-fluoro-4-methylphenyl)methanol
CID 107128510
2,3-dihydro-1,4-benzodioxin-3-yl-(2,3,4-trifluorophenyl)methanol
CID 65350657
2-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 114932131

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63438642) is 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1cc(F)c(C(Br)C2COc3ccccc3O2)c(F)c1.
What is the InChIKey of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VPLAQNRWEIVABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c16-15(14-9(18)5-8(17)6-10(14)19)13-7-20-11-3-1-2-4-12(11)21-13/h1-6,13,15H,7H2.
What are the key properties of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 359.14 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63438642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).