(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

C16H14BrFO3 — CID 61100918

IUPAC(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyJROIAPLGXQBEPU-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.83
Rot. Bonds2

About (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 61100918) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID61100918
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyJROIAPLGXQBEPU-UHFFFAOYSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromo-2-fluorophenyl)methanol
CID 61080809
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
CID 63894946
(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
CID 79742900
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
(5-bromo-2-fluorophenyl)-(4-bromo-3-methylphenyl)methanol
CID 81447497
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 61100918) is (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is OC(c1ccc2c(c1)OCCCO2)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is JROIAPLGXQBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c17-11-3-4-13(18)12(9-11)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2.
What are the key properties of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol has a molecular weight of 353.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 61100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).