1-bromo-1,1,2,3,3,3-hexadeuteriopropane

C3H7Br — CID 23264209

IUPAC1-bromo-1,1,2,3,3,3-hexadeuteriopropane
SMILES[2H]C(C([2H])([2H])[2H])C([2H])([2H])Br
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D,3D2
InChIKeyCYNYIHKIEHGYOZ-CNQUWIHNSA-N
MW129.03 g/mol
LogP1.79
Rot. Bonds2

About 1-bromo-1,1,2,3,3,3-hexadeuteriopropane

1-bromo-1,1,2,3,3,3-hexadeuteriopropane (PubChem CID 23264209) has the molecular formula C3H7Br and a molecular weight of 129.03 g/mol. Its IUPAC name is 1-bromo-1,1,2,3,3,3-hexadeuteriopropane.

Molecular Properties

Compound Name1-bromo-1,1,2,3,3,3-hexadeuteriopropane
PubChem CID23264209
Molecular FormulaC3H7Br
Molecular Weight129.03 g/mol
Exact Mass128.01
IUPAC Name1-bromo-1,1,2,3,3,3-hexadeuteriopropane
SMILES[2H]C(C([2H])([2H])[2H])C([2H])([2H])Br
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D,3D2
InChIKeyCYNYIHKIEHGYOZ-CNQUWIHNSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.03
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-1,1,2,3,3,3-hexadeuteriopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1,1,1,2,2-pentadeuteriopropane
CID 87158704
1-bromo-1,1,2,2-tetradeuteriopropane
CID 71309549
1,3-dibromo-1,1,3,3-tetradeuteriopropane
CID 54387418
1,5-dibromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentane
CID 131869331
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
10-bromo-1,1,1-trideuteriodecane
CID 71308869
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane
CID 131701124
tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
CID 160882921

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,3,3,3-hexadeuteriopropane?
The IUPAC name of 1-bromo-1,1,2,3,3,3-hexadeuteriopropane (CID 23264209) is 1-bromo-1,1,2,3,3,3-hexadeuteriopropane.
What is the SMILES notation for 1-bromo-1,1,2,3,3,3-hexadeuteriopropane?
The canonical SMILES for 1-bromo-1,1,2,3,3,3-hexadeuteriopropane is [2H]C(C([2H])([2H])[2H])C([2H])([2H])Br.
What is the InChIKey of 1-bromo-1,1,2,3,3,3-hexadeuteriopropane?
The InChIKey is CYNYIHKIEHGYOZ-CNQUWIHNSA-N. The full InChI is InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D,3D2.
What are the key properties of 1-bromo-1,1,2,3,3,3-hexadeuteriopropane?
1-bromo-1,1,2,3,3,3-hexadeuteriopropane has a molecular weight of 129.03 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,3,3,3-hexadeuteriopropane is sourced from PubChem (CID 23264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).