7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H13BrClFO2 — CID 63429585

IUPAC7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFc1ccc(Br)cc1C(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H13BrClFO2/c17-11-3-4-13(19)12(9-11)16(18)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeySTMYGHMYJWEGPU-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.08
Rot. Bonds2

About 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63429585) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63429585
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFc1ccc(Br)cc1C(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H13BrClFO2/c17-11-3-4-13(19)12(9-11)16(18)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeySTMYGHMYJWEGPU-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
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-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
6-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82772655
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454
6-[chloro-(5-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435317
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63429585) is 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is Fc1ccc(Br)cc1C(Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is STMYGHMYJWEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c17-11-3-4-13(19)12(9-11)16(18)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2.
What are the key properties of 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 371.63 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63429585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).