1-bromo-1,1,2,2-tetradeuteriopropane

C3H7Br — CID 71309549

IUPAC1-bromo-1,1,2,2-tetradeuteriopropane
SMILES[2H]C([2H])(C)C([2H])([2H])Br
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i2D2,3D2
InChIKeyCYNYIHKIEHGYOZ-RRVWJQJTSA-N
MW127.02 g/mol
LogP1.79
Rot. Bonds1

About 1-bromo-1,1,2,2-tetradeuteriopropane

1-bromo-1,1,2,2-tetradeuteriopropane (PubChem CID 71309549) has the molecular formula C3H7Br and a molecular weight of 127.02 g/mol. Its IUPAC name is 1-bromo-1,1,2,2-tetradeuteriopropane.

Molecular Properties

Compound Name1-bromo-1,1,2,2-tetradeuteriopropane
PubChem CID71309549
Molecular FormulaC3H7Br
Molecular Weight127.02 g/mol
Exact Mass126.00
IUPAC Name1-bromo-1,1,2,2-tetradeuteriopropane
SMILES[2H]C([2H])(C)C([2H])([2H])Br
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i2D2,3D2
InChIKeyCYNYIHKIEHGYOZ-RRVWJQJTSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.02
LogP ≤ 51.79
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-bromo-1,1,2-trideuteriopentane
CID 87666732
1-bromo-1,1,2,3,3,3-hexadeuteriopropane
CID 23264209
1,3-dibromo-1,1,3,3-tetradeuteriopropane
CID 54387418
3-bromo-1,1,1,2,2-pentadeuteriopropane
CID 87158704
1,5-dibromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentane
CID 131869331
bromoethane;bromomethane
CID 18359497
1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane
CID 131701124
2-bromo-1,1,2,2-tetradeuterioethanamine;hydrobromide
CID 76974623
1-bromo-1-deuterioheptane
CID 122236806
1,2-dibromo-1-deuterioethane
CID 54482118
strontium;bromoethane;hydride
CID 173283070
1-bromopropane;hydrobromide
CID 141072215

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,2-tetradeuteriopropane?
The IUPAC name of 1-bromo-1,1,2,2-tetradeuteriopropane (CID 71309549) is 1-bromo-1,1,2,2-tetradeuteriopropane.
What is the SMILES notation for 1-bromo-1,1,2,2-tetradeuteriopropane?
The canonical SMILES for 1-bromo-1,1,2,2-tetradeuteriopropane is [2H]C([2H])(C)C([2H])([2H])Br.
What is the InChIKey of 1-bromo-1,1,2,2-tetradeuteriopropane?
The InChIKey is CYNYIHKIEHGYOZ-RRVWJQJTSA-N. The full InChI is InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i2D2,3D2.
What are the key properties of 1-bromo-1,1,2,2-tetradeuteriopropane?
1-bromo-1,1,2,2-tetradeuteriopropane has a molecular weight of 127.02 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,2-tetradeuteriopropane is sourced from PubChem (CID 71309549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).