butane;2,2,2-tribromoethanol

C6H13Br3O — CID 88597127

IUPACbutane;2,2,2-tribromoethanol
SMILESCCCC.OCC(Br)(Br)Br
InChIInChI=1S/C4H10.C2H3Br3O/c1-3-4-2;3-2(4,5)1-6/h3-4H2,1-2H3;6H,1H2
InChIKeyHHDZYQGATCRSTC-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.62
Rot. Bonds1

About butane;2,2,2-tribromoethanol

butane;2,2,2-tribromoethanol (PubChem CID 88597127) has the molecular formula C6H13Br3O and a molecular weight of 340.88 g/mol. Its IUPAC name is butane;2,2,2-tribromoethanol.

Molecular Properties

Compound Namebutane;2,2,2-tribromoethanol
PubChem CID88597127
Molecular FormulaC6H13Br3O
Molecular Weight340.88 g/mol
Exact Mass337.85
IUPAC Namebutane;2,2,2-tribromoethanol
SMILESCCCC.OCC(Br)(Br)Br
InChIInChI=1S/C4H10.C2H3Br3O/c1-3-4-2;3-2(4,5)1-6/h3-4H2,1-2H3;6H,1H2
InChIKeyHHDZYQGATCRSTC-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;2,2,2-tribromoethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;2,2,2-tribromoethanol?
The IUPAC name of butane;2,2,2-tribromoethanol (CID 88597127) is butane;2,2,2-tribromoethanol.
What is the SMILES notation for butane;2,2,2-tribromoethanol?
The canonical SMILES for butane;2,2,2-tribromoethanol is CCCC.OCC(Br)(Br)Br.
What is the InChIKey of butane;2,2,2-tribromoethanol?
The InChIKey is HHDZYQGATCRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2H3Br3O/c1-3-4-2;3-2(4,5)1-6/h3-4H2,1-2H3;6H,1H2.
What are the key properties of butane;2,2,2-tribromoethanol?
butane;2,2,2-tribromoethanol has a molecular weight of 340.88 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2,2-tribromoethanol is sourced from PubChem (CID 88597127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).