1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane

C7H15Br — CID 131701124

IUPAC1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane
SMILES[2H]C(CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i4D,5D2,6D2,7D2
InChIKeyLSXKDWGTSHCFPP-FKODDHCYSA-N
MW186.14 g/mol
LogP3.35
Rot. Bonds5

About 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane

1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane (PubChem CID 131701124) has the molecular formula C7H15Br and a molecular weight of 186.14 g/mol. Its IUPAC name is 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane.

Molecular Properties

Compound Name1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane
PubChem CID131701124
Molecular FormulaC7H15Br
Molecular Weight186.14 g/mol
Exact Mass185.08
IUPAC Name1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane
SMILES[2H]C(CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i4D,5D2,6D2,7D2
InChIKeyLSXKDWGTSHCFPP-FKODDHCYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 53.35
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
1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol
CID 173037672
1-bromo-7,7-dideuterioundecane
CID 11075452
1-bromo-1-deuterioheptane
CID 122236806
azane;ethane;pentane
CID 87640611
1,3-dibromo-1,1,3,3-tetradeuteriopropane
CID 54387418
calcium;pentane;dichloride
CID 174907743
hexane;titanium(3+);trichloride
CID 163599635
ethane;bis(hexane);propane
CID 173306816
undecane chloride
CID 19736895
ethane;pentane;propane
CID 154691570
ethane;octadecane
CID 143981738

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane?
The IUPAC name of 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane (CID 131701124) is 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane.
What is the SMILES notation for 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane?
The canonical SMILES for 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane is [2H]C(CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Br.
What is the InChIKey of 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane?
The InChIKey is LSXKDWGTSHCFPP-FKODDHCYSA-N. The full InChI is InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3/i4D,5D2,6D2,7D2.
What are the key properties of 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane?
1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane has a molecular weight of 186.14 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,2,3,3,4-heptadeuterioheptane is sourced from PubChem (CID 131701124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).