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

C16H13BrClFO2 — CID 63436931

IUPAC7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFc1cc(Cl)ccc1C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H13BrClFO2/c17-16(12-4-3-11(18)9-13(12)19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeyCGXYRFMMVHXDRL-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.12
Rot. Bonds2

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

7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63436931) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63436931
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFc1cc(Cl)ccc1C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H13BrClFO2/c17-16(12-4-3-11(18)9-13(12)19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16H,1,6-7H2
InChIKeyCGXYRFMMVHXDRL-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
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-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
7-[bromo-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437711
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63436931) is 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Fc1cc(Cl)ccc1C(Br)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is CGXYRFMMVHXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c17-16(12-4-3-11(18)9-13(12)19)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-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 371.63 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63436931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).