5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid

C13H13BrF2O4 — CID 43152755

IUPAC5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
SMILESO=C(O)CCCC(F)(F)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H13BrF2O4/c14-9-7-11-10(19-4-5-20-11)6-8(9)13(15,16)3-1-2-12(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyZBBCDGPRLLINCU-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.57
Rot. Bonds5

About 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid

5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid (PubChem CID 43152755) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid.

Molecular Properties

Compound Name5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
PubChem CID43152755
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Name5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
SMILESO=C(O)CCCC(F)(F)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H13BrF2O4/c14-9-7-11-10(19-4-5-20-11)6-8(9)13(15,16)3-1-2-12(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyZBBCDGPRLLINCU-UHFFFAOYSA-N
XLogP3.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid?
The IUPAC name of 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid (CID 43152755) is 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid.
What is the SMILES notation for 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid?
The canonical SMILES for 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid is O=C(O)CCCC(F)(F)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid?
The InChIKey is ZBBCDGPRLLINCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c14-9-7-11-10(19-4-5-20-11)6-8(9)13(15,16)3-1-2-12(17)18/h6-7H,1-5H2,(H,17,18).
What are the key properties of 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid?
5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid has a molecular weight of 351.14 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid is sourced from PubChem (CID 43152755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).