2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol

C10H9BrF2O3 — CID 107140483

IUPAC2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
SMILESCC(O)(c1ccc2c(c1)OCO2)C(F)(F)Br
InChIInChI=1S/C10H9BrF2O3/c1-9(14,10(11,12)13)6-2-3-7-8(4-6)16-5-15-7/h2-4,14H,5H2,1H3
InChIKeyJMQGMJMYXDYVOQ-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.61
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol

2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol (PubChem CID 107140483) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
PubChem CID107140483
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
SMILESCC(O)(c1ccc2c(c1)OCO2)C(F)(F)Br
InChIInChI=1S/C10H9BrF2O3/c1-9(14,10(11,12)13)6-2-3-7-8(4-6)16-5-15-7/h2-4,14H,5H2,1H3
InChIKeyJMQGMJMYXDYVOQ-UHFFFAOYSA-N
XLogP2.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839632
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
CID 162733869
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol
CID 11748942

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol (CID 107140483) is 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol is CC(O)(c1ccc2c(c1)OCO2)C(F)(F)Br.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol?
The InChIKey is JMQGMJMYXDYVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-9(14,10(11,12)13)6-2-3-7-8(4-6)16-5-15-7/h2-4,14H,5H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol?
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol has a molecular weight of 295.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol is sourced from PubChem (CID 107140483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).