6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H10BrCl2FO2 — CID 81265650

IUPAC6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H10BrCl2FO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)14(18)8-2-1-3-11(17)15(8)19/h1-3,6-7,14H,4-5H2
InChIKeyYXGLNZVYMFPXOW-UHFFFAOYSA-N
MW392.05 g/mol
LogP5.34
Rot. Bonds2

About 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 81265650) has the molecular formula C15H10BrCl2FO2 and a molecular weight of 392.05 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID81265650
Molecular FormulaC15H10BrCl2FO2
Molecular Weight392.05 g/mol
Exact Mass389.92
IUPAC Name6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H10BrCl2FO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)14(18)8-2-1-3-11(17)15(8)19/h1-3,6-7,14H,4-5H2
InChIKeyYXGLNZVYMFPXOW-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.05
LogP ≤ 55.34
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-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
CID 81263058
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
[(3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105223458
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 81265650) is 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YXGLNZVYMFPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2FO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)14(18)8-2-1-3-11(17)15(8)19/h1-3,6-7,14H,4-5H2.
What are the key properties of 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 392.05 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 81265650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).