1,1,1,2-tetrabromo-4-chlorobutane

C4H5Br4Cl — CID 54571852

IUPAC1,1,1,2-tetrabromo-4-chlorobutane
SMILESClCCC(Br)C(Br)(Br)Br
InChIInChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2
InChIKeyZXVZGIAYVFPBAZ-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.22
Rot. Bonds2

About 1,1,1,2-tetrabromo-4-chlorobutane

1,1,1,2-tetrabromo-4-chlorobutane (PubChem CID 54571852) has the molecular formula C4H5Br4Cl and a molecular weight of 408.15 g/mol. Its IUPAC name is 1,1,1,2-tetrabromo-4-chlorobutane.

Molecular Properties

Compound Name1,1,1,2-tetrabromo-4-chlorobutane
PubChem CID54571852
Molecular FormulaC4H5Br4Cl
Molecular Weight408.15 g/mol
Exact Mass403.68
IUPAC Name1,1,1,2-tetrabromo-4-chlorobutane
SMILESClCCC(Br)C(Br)(Br)Br
InChIInChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2
InChIKeyZXVZGIAYVFPBAZ-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2-tetrabromo-4-chlorobutane 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

1,1,1,2-tetrabromo-2-chloroethane
CID 3852894
2-bromo-1,1,1,3-tetrachloropropane
CID 121282275
1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
CID 99639334
1,3-dibromo-4,6-dichlorohexane
CID 57439885
1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride
CID 20849280
1,2,3-tribromo-1,2-dichlorohexane
CID 54426648
3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
CID 87353259
1-bromo-1,1,3-trichloropropane
CID 14366603
1-chloro-3-methylbutane;hydrochloride
CID 172682521
1,5-dichloropentan-3-amine;hydrochloride
CID 23615808
1,1,1,4,6-pentachlorohexane
CID 88785795
1-chloro-N,N-dimethylpentan-3-amine
CID 116907512

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrabromo-4-chlorobutane?
The IUPAC name of 1,1,1,2-tetrabromo-4-chlorobutane (CID 54571852) is 1,1,1,2-tetrabromo-4-chlorobutane.
What is the SMILES notation for 1,1,1,2-tetrabromo-4-chlorobutane?
The canonical SMILES for 1,1,1,2-tetrabromo-4-chlorobutane is ClCCC(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2-tetrabromo-4-chlorobutane?
The InChIKey is ZXVZGIAYVFPBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br4Cl/c5-3(1-2-9)4(6,7)8/h3H,1-2H2.
What are the key properties of 1,1,1,2-tetrabromo-4-chlorobutane?
1,1,1,2-tetrabromo-4-chlorobutane has a molecular weight of 408.15 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrabromo-4-chlorobutane is sourced from PubChem (CID 54571852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).