3-bromo-1,1,1-trichloropentane

C5H8BrCl3 — CID 119096269

IUPAC3-bromo-1,1,1-trichloropentane
SMILESCCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H8BrCl3/c1-2-4(6)3-5(7,8)9/h4H,2-3H2,1H3
InChIKeyLCBUACIJEIBUJB-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.92
Rot. Bonds2

About 3-bromo-1,1,1-trichloropentane

3-bromo-1,1,1-trichloropentane (PubChem CID 119096269) has the molecular formula C5H8BrCl3 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-bromo-1,1,1-trichloropentane.

Molecular Properties

Compound Name3-bromo-1,1,1-trichloropentane
PubChem CID119096269
Molecular FormulaC5H8BrCl3
Molecular Weight254.38 g/mol
Exact Mass251.89
IUPAC Name3-bromo-1,1,1-trichloropentane
SMILESCCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H8BrCl3/c1-2-4(6)3-5(7,8)9/h4H,2-3H2,1H3
InChIKeyLCBUACIJEIBUJB-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.92
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 3-bromo-1,1,1-trichloropentane?
The IUPAC name of 3-bromo-1,1,1-trichloropentane (CID 119096269) is 3-bromo-1,1,1-trichloropentane.
What is the SMILES notation for 3-bromo-1,1,1-trichloropentane?
The canonical SMILES for 3-bromo-1,1,1-trichloropentane is CCC(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of 3-bromo-1,1,1-trichloropentane?
The InChIKey is LCBUACIJEIBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrCl3/c1-2-4(6)3-5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 3-bromo-1,1,1-trichloropentane?
3-bromo-1,1,1-trichloropentane has a molecular weight of 254.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1-trichloropentane is sourced from PubChem (CID 119096269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).