1,3-dibromo-1,1,3,3-tetradeuteriopropane

C3H6Br2 — CID 54387418

IUPAC1,3-dibromo-1,1,3,3-tetradeuteriopropane
SMILES[2H]C([2H])(Br)CC([2H])([2H])Br
InChIInChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i2D2,3D2
InChIKeyVEFLKXRACNJHOV-RRVWJQJTSA-N
MW205.91 g/mol
LogP2.17
Rot. Bonds2

About 1,3-dibromo-1,1,3,3-tetradeuteriopropane

1,3-dibromo-1,1,3,3-tetradeuteriopropane (PubChem CID 54387418) has the molecular formula C3H6Br2 and a molecular weight of 205.91 g/mol. Its IUPAC name is 1,3-dibromo-1,1,3,3-tetradeuteriopropane.

Molecular Properties

Compound Name1,3-dibromo-1,1,3,3-tetradeuteriopropane
PubChem CID54387418
Molecular FormulaC3H6Br2
Molecular Weight205.91 g/mol
Exact Mass203.91
IUPAC Name1,3-dibromo-1,1,3,3-tetradeuteriopropane
SMILES[2H]C([2H])(Br)CC([2H])([2H])Br
InChIInChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i2D2,3D2
InChIKeyVEFLKXRACNJHOV-RRVWJQJTSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.91
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentane
CID 131869331
1-bromo-1,1,2,2-tetradeuteriopropane
CID 71309549
2-bromo-1,1,2,2-tetradeuterioethanamine;hydrobromide
CID 76974623
1-bromo-1,1,2-trideuteriopentane
CID 87666732
1,2-dibromo-1-deuterioethane
CID 54482118
1-bromo-1,1,2,3,3,3-hexadeuteriopropane
CID 23264209
1-bromo-1-deuterioheptane
CID 122236806
1,40-dibromotetracontane
CID 11614635
1-bromo-7,7-dideuterioundecane
CID 11075452
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
3-bromo-1,1,1,2,2-pentadeuteriopropane
CID 87158704
7-bromo-3,3,4,4-tetradeuteriohept-1-ene
CID 58282773

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-1,1,3,3-tetradeuteriopropane?
The IUPAC name of 1,3-dibromo-1,1,3,3-tetradeuteriopropane (CID 54387418) is 1,3-dibromo-1,1,3,3-tetradeuteriopropane.
What is the SMILES notation for 1,3-dibromo-1,1,3,3-tetradeuteriopropane?
The canonical SMILES for 1,3-dibromo-1,1,3,3-tetradeuteriopropane is [2H]C([2H])(Br)CC([2H])([2H])Br.
What is the InChIKey of 1,3-dibromo-1,1,3,3-tetradeuteriopropane?
The InChIKey is VEFLKXRACNJHOV-RRVWJQJTSA-N. The full InChI is InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i2D2,3D2.
What are the key properties of 1,3-dibromo-1,1,3,3-tetradeuteriopropane?
1,3-dibromo-1,1,3,3-tetradeuteriopropane has a molecular weight of 205.91 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,1,3,3-tetradeuteriopropane is sourced from PubChem (CID 54387418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).