1,3,3-tribromo-2,2-dimethylpropane-1,1-diol

C5H9Br3O2 — CID 141113229

IUPAC1,3,3-tribromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C(Br)Br)C(O)(O)Br
InChIInChI=1S/C5H9Br3O2/c1-4(2,3(6)7)5(8,9)10/h3,9-10H,1-2H3
InChIKeySDTBWZGUOVZHFU-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.16
Rot. Bonds2

About 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol

1,3,3-tribromo-2,2-dimethylpropane-1,1-diol (PubChem CID 141113229) has the molecular formula C5H9Br3O2 and a molecular weight of 340.84 g/mol. Its IUPAC name is 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Name1,3,3-tribromo-2,2-dimethylpropane-1,1-diol
PubChem CID141113229
Molecular FormulaC5H9Br3O2
Molecular Weight340.84 g/mol
Exact Mass337.82
IUPAC Name1,3,3-tribromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C(Br)Br)C(O)(O)Br
InChIInChI=1S/C5H9Br3O2/c1-4(2,3(6)7)5(8,9)10/h3,9-10H,1-2H3
InChIKeySDTBWZGUOVZHFU-UHFFFAOYSA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol?
The IUPAC name of 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol (CID 141113229) is 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol?
The canonical SMILES for 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol is CC(C)(C(Br)Br)C(O)(O)Br.
What is the InChIKey of 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol?
The InChIKey is SDTBWZGUOVZHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br3O2/c1-4(2,3(6)7)5(8,9)10/h3,9-10H,1-2H3.
What are the key properties of 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol?
1,3,3-tribromo-2,2-dimethylpropane-1,1-diol has a molecular weight of 340.84 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tribromo-2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 141113229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).