3-bromo-1,1,1,4-tetrachlorobutane

C4H5BrCl4 — CID 12718039

IUPAC3-bromo-1,1,1,4-tetrachlorobutane
SMILESClCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5BrCl4/c5-3(2-6)1-4(7,8)9/h3H,1-2H2
InChIKeyUFUAUOAEVWKIQK-UHFFFAOYSA-N
MW274.80 g/mol
LogP3.75
Rot. Bonds2

About 3-bromo-1,1,1,4-tetrachlorobutane

3-bromo-1,1,1,4-tetrachlorobutane (PubChem CID 12718039) has the molecular formula C4H5BrCl4 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-bromo-1,1,1,4-tetrachlorobutane.

Molecular Properties

Compound Name3-bromo-1,1,1,4-tetrachlorobutane
PubChem CID12718039
Molecular FormulaC4H5BrCl4
Molecular Weight274.80 g/mol
Exact Mass271.83
IUPAC Name3-bromo-1,1,1,4-tetrachlorobutane
SMILESClCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5BrCl4/c5-3(2-6)1-4(7,8)9/h3H,1-2H2
InChIKeyUFUAUOAEVWKIQK-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1,1,4-tetrachlorobutane with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-1,1,1-trichloropentane
CID 119096269
1,3-dibromo-4-chloro-1,1-difluorobutane
CID 11822246
1,4,4,4-tetrachlorobutan-2-ol
CID 11052958
2-bromo-1-chloro-3-fluoropropane
CID 12759423
2-bromo-1,1,1,3-tetrachloropropane
CID 121282275
2-bromo-4,4,4-trichlorobutanenitrile
CID 23262266
1,1,1,2-tetrachloroethane
CID 12418
1,3-dibromo-2,5,5,5-tetrachloro-1,1,2-trifluoropentane
CID 119097203
ethyl 4-bromo-6,6,6-trichlorohexanoate
CID 560506
1,1,1,3,9,10-hexachlorodecane
CID 53421412
methyl 10-bromo-12,12,12-trichlorododecanoate
CID 11280934
2-bromo-1-chloropropane
CID 18175

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1,4-tetrachlorobutane?
The IUPAC name of 3-bromo-1,1,1,4-tetrachlorobutane (CID 12718039) is 3-bromo-1,1,1,4-tetrachlorobutane.
What is the SMILES notation for 3-bromo-1,1,1,4-tetrachlorobutane?
The canonical SMILES for 3-bromo-1,1,1,4-tetrachlorobutane is ClCC(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of 3-bromo-1,1,1,4-tetrachlorobutane?
The InChIKey is UFUAUOAEVWKIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrCl4/c5-3(2-6)1-4(7,8)9/h3H,1-2H2.
What are the key properties of 3-bromo-1,1,1,4-tetrachlorobutane?
3-bromo-1,1,1,4-tetrachlorobutane has a molecular weight of 274.80 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1,4-tetrachlorobutane is sourced from PubChem (CID 12718039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).