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

C16H14BrFO3 — CID 61099888

IUPAC(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc2c(c1)OCCCO2)c1cc(F)ccc1Br
InChIInChI=1S/C16H14BrFO3/c17-13-4-3-11(18)9-12(13)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyRUFYFKYOVOFNCX-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.83
Rot. Bonds2

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

(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 61099888) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID61099888
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc2c(c1)OCCCO2)c1cc(F)ccc1Br
InChIInChI=1S/C16H14BrFO3/c17-13-4-3-11(18)9-12(13)16(19)10-2-5-14-15(8-10)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyRUFYFKYOVOFNCX-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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
CID 63894946
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(2-bromo-5-fluorophenyl)-(4-cyclobutylphenyl)methanol
CID 115836289
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 61099888) is (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is OC(c1ccc2c(c1)OCCCO2)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is RUFYFKYOVOFNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c17-13-4-3-11(18)9-12(13)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 (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(2-bromo-5-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 (2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 61099888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).