7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C16H13BrClFO2 — CID 63444787

IUPAC7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)c(C(Br)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H13BrClFO2/c1-9-2-3-13(19)11(6-9)16(17)10-7-14-15(8-12(10)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyYKYWTMHXFYEKEU-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.04
Rot. Bonds2

About 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63444787) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63444787
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)c(C(Br)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H13BrClFO2/c1-9-2-3-13(19)11(6-9)16(17)10-7-14-15(8-12(10)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyYKYWTMHXFYEKEU-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 55.04
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-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 81111283
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-fluorophenyl)methanamine
CID 43330416
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444788
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82874967

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63444787) is 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Cc1ccc(F)c(C(Br)c2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YKYWTMHXFYEKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c1-9-2-3-13(19)11(6-9)16(17)10-7-14-15(8-12(10)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 371.63 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63444787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).