3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid

C12H11BrF2O5 — CID 62398451

IUPAC3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H11BrF2O5/c13-7-4-6(10(16)12(14,15)11(17)18)5-8-9(7)20-3-1-2-19-8/h4-5,10,16H,1-3H2,(H,17,18)
InChIKeyDERSZSQEUSFCGX-UHFFFAOYSA-N
MW353.12 g/mol
LogP2.36
Rot. Bonds3

About 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 62398451) has the molecular formula C12H11BrF2O5 and a molecular weight of 353.12 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID62398451
Molecular FormulaC12H11BrF2O5
Molecular Weight353.12 g/mol
Exact Mass351.98
IUPAC Name3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H11BrF2O5/c13-7-4-6(10(16)12(14,15)11(17)18)5-8-9(7)20-3-1-2-19-8/h4-5,10,16H,1-3H2,(H,17,18)
InChIKeyDERSZSQEUSFCGX-UHFFFAOYSA-N
XLogP2.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827540
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 62398451) is 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid is O=C(O)C(F)(F)C(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is DERSZSQEUSFCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O5/c13-7-4-6(10(16)12(14,15)11(17)18)5-8-9(7)20-3-1-2-19-8/h4-5,10,16H,1-3H2,(H,17,18).
What are the key properties of 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 353.12 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 62398451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).