1,1,3-tribromopropan-2-ol

C3H5Br3O — CID 521868

IUPAC1,1,3-tribromopropan-2-ol
SMILESOC(CBr)C(Br)Br
InChIInChI=1S/C3H5Br3O/c4-1-2(7)3(5)6/h2-3,7H,1H2
InChIKeyQDJVPMNYRGTTFU-UHFFFAOYSA-N
MW296.78 g/mol
LogP1.86
Rot. Bonds2

About 1,1,3-tribromopropan-2-ol

1,1,3-tribromopropan-2-ol (PubChem CID 521868) has the molecular formula C3H5Br3O and a molecular weight of 296.78 g/mol. Its IUPAC name is 1,1,3-tribromopropan-2-ol.

Molecular Properties

Compound Name1,1,3-tribromopropan-2-ol
PubChem CID521868
Molecular FormulaC3H5Br3O
Molecular Weight296.78 g/mol
Exact Mass293.79
IUPAC Name1,1,3-tribromopropan-2-ol
SMILESOC(CBr)C(Br)Br
InChIInChI=1S/C3H5Br3O/c4-1-2(7)3(5)6/h2-3,7H,1H2
InChIKeyQDJVPMNYRGTTFU-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tribromopropan-2-ol?
The IUPAC name of 1,1,3-tribromopropan-2-ol (CID 521868) is 1,1,3-tribromopropan-2-ol.
What is the SMILES notation for 1,1,3-tribromopropan-2-ol?
The canonical SMILES for 1,1,3-tribromopropan-2-ol is OC(CBr)C(Br)Br.
What is the InChIKey of 1,1,3-tribromopropan-2-ol?
The InChIKey is QDJVPMNYRGTTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Br3O/c4-1-2(7)3(5)6/h2-3,7H,1H2.
What are the key properties of 1,1,3-tribromopropan-2-ol?
1,1,3-tribromopropan-2-ol has a molecular weight of 296.78 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromopropan-2-ol is sourced from PubChem (CID 521868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).