1-bromo-1,1,2-trideuteriopentane

C5H11Br — CID 87666732

IUPAC1-bromo-1,1,2-trideuteriopentane
SMILES[2H]C(CCC)C([2H])([2H])Br
InChIInChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3/i4D,5D2
InChIKeyYZWKKMVJZFACSU-GRRZFFPDSA-N
MW154.07 g/mol
LogP2.57
Rot. Bonds3

About 1-bromo-1,1,2-trideuteriopentane

1-bromo-1,1,2-trideuteriopentane (PubChem CID 87666732) has the molecular formula C5H11Br and a molecular weight of 154.07 g/mol. Its IUPAC name is 1-bromo-1,1,2-trideuteriopentane.

Molecular Properties

Compound Name1-bromo-1,1,2-trideuteriopentane
PubChem CID87666732
Molecular FormulaC5H11Br
Molecular Weight154.07 g/mol
Exact Mass153.02
IUPAC Name1-bromo-1,1,2-trideuteriopentane
SMILES[2H]C(CCC)C([2H])([2H])Br
InChIInChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3/i4D,5D2
InChIKeyYZWKKMVJZFACSU-GRRZFFPDSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.07
LogP ≤ 52.57
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-1,1,2,2,3,3,4-heptadeuterioheptane
CID 131701124
1-bromo-1-deuterioheptane
CID 122236806
1-bromo-7,7-dideuterioundecane
CID 11075452
ethane;pentane;propane
CID 154691570
ethane;octadecane
CID 143981738
carbanide;hexane;tetrakis(yttrium)
CID 161096605
calcium;pentane;dichloride
CID 174907743
1,3-dibromo-1,1,3,3-tetradeuteriopropane
CID 54387418
hexane;titanium(3+);trichloride
CID 163599635
ethane;bis(hexane);propane
CID 173306816
undecane chloride
CID 19736895
pentane;zirconium(2+);dichloride
CID 174388697

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2-trideuteriopentane?
The IUPAC name of 1-bromo-1,1,2-trideuteriopentane (CID 87666732) is 1-bromo-1,1,2-trideuteriopentane.
What is the SMILES notation for 1-bromo-1,1,2-trideuteriopentane?
The canonical SMILES for 1-bromo-1,1,2-trideuteriopentane is [2H]C(CCC)C([2H])([2H])Br.
What is the InChIKey of 1-bromo-1,1,2-trideuteriopentane?
The InChIKey is YZWKKMVJZFACSU-GRRZFFPDSA-N. The full InChI is InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3/i4D,5D2.
What are the key properties of 1-bromo-1,1,2-trideuteriopentane?
1-bromo-1,1,2-trideuteriopentane has a molecular weight of 154.07 g/mol, XLogP of 2.57, 3 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-trideuteriopentane is sourced from PubChem (CID 87666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).