3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol

C3H7BrO — CID 59596021

IUPAC3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2/i1D2,2D2,3D2
InChIKeyRQFUZUMFPRMVDX-NMFSSPJFSA-N
MW145.03 g/mol
LogP0.76
Rot. Bonds2

About 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol

3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol (PubChem CID 59596021) has the molecular formula C3H7BrO and a molecular weight of 145.03 g/mol. Its IUPAC name is 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol.

Molecular Properties

Compound Name3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol
PubChem CID59596021
Molecular FormulaC3H7BrO
Molecular Weight145.03 g/mol
Exact Mass144.01
IUPAC Name3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2/i1D2,2D2,3D2
InChIKeyRQFUZUMFPRMVDX-NMFSSPJFSA-N
XLogP0.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.03
LogP ≤ 50.76
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 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol?
The IUPAC name of 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol (CID 59596021) is 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol.
What is the SMILES notation for 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol?
The canonical SMILES for 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol is [2H]C([2H])(O)C([2H])([2H])C([2H])([2H])Br.
What is the InChIKey of 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol?
The InChIKey is RQFUZUMFPRMVDX-NMFSSPJFSA-N. The full InChI is InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2/i1D2,2D2,3D2.
What are the key properties of 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol?
3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol has a molecular weight of 145.03 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,2,2,3,3-hexadeuteriopropan-1-ol is sourced from PubChem (CID 59596021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).