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

C17H16BrClO2 — CID 63444788

IUPAC7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(CC(Br)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H16BrClO2/c1-11-3-2-4-12(7-11)8-14(18)13-9-16-17(10-15(13)19)21-6-5-20-16/h2-4,7,9-10,14H,5-6,8H2,1H3
InChIKeyFVUOCUHZTQVCIF-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.10
Rot. Bonds3

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

7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63444788) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63444788
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(CC(Br)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H16BrClO2/c1-11-3-2-4-12(7-11)8-14(18)13-9-16-17(10-15(13)19)21-6-5-20-16/h2-4,7,9-10,14H,5-6,8H2,1H3
InChIKeyFVUOCUHZTQVCIF-UHFFFAOYSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.10
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

7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
1-(2,4-dichlorophenyl)-2-(3-methylphenyl)ethanamine
CID 62387674
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
7-[2-(4-bromophenyl)-1-chloroethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63436635
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335

Frequently Asked Questions

What is the IUPAC name of 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63444788) is 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Cc1cccc(CC(Br)c2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FVUOCUHZTQVCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-11-3-2-4-12(7-11)8-14(18)13-9-16-17(10-15(13)19)21-6-5-20-16/h2-4,7,9-10,14H,5-6,8H2,1H3.
What are the key properties of 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 367.67 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63444788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).