1,1,3-tribromo-2-methylpropane

C4H7Br3 — CID 13074958

IUPAC1,1,3-tribromo-2-methylpropane
SMILESCC(CBr)C(Br)Br
InChIInChI=1S/C4H7Br3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3
InChIKeyAAQVQYXJCGTRSK-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.13
Rot. Bonds2

About 1,1,3-tribromo-2-methylpropane

1,1,3-tribromo-2-methylpropane (PubChem CID 13074958) has the molecular formula C4H7Br3 and a molecular weight of 294.81 g/mol. Its IUPAC name is 1,1,3-tribromo-2-methylpropane.

Molecular Properties

Compound Name1,1,3-tribromo-2-methylpropane
PubChem CID13074958
Molecular FormulaC4H7Br3
Molecular Weight294.81 g/mol
Exact Mass291.81
IUPAC Name1,1,3-tribromo-2-methylpropane
SMILESCC(CBr)C(Br)Br
InChIInChI=1S/C4H7Br3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3
InChIKeyAAQVQYXJCGTRSK-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tribromo-2-methylpropane?
The IUPAC name of 1,1,3-tribromo-2-methylpropane (CID 13074958) is 1,1,3-tribromo-2-methylpropane.
What is the SMILES notation for 1,1,3-tribromo-2-methylpropane?
The canonical SMILES for 1,1,3-tribromo-2-methylpropane is CC(CBr)C(Br)Br.
What is the InChIKey of 1,1,3-tribromo-2-methylpropane?
The InChIKey is AAQVQYXJCGTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3.
What are the key properties of 1,1,3-tribromo-2-methylpropane?
1,1,3-tribromo-2-methylpropane has a molecular weight of 294.81 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromo-2-methylpropane is sourced from PubChem (CID 13074958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).