1,1,3,3-tetrachlorobutane

C4H6Cl4 — CID 642174

IUPAC1,1,3,3-tetrachlorobutane
SMILESCC(Cl)(Cl)CC(Cl)Cl
InChIInChI=1S/C4H6Cl4/c1-4(7,8)2-3(5)6/h3H,2H2,1H3
InChIKeyNGAUWAOLBDDRKB-UHFFFAOYSA-N
MW195.90 g/mol
LogP3.37
Rot. Bonds2

About 1,1,3,3-tetrachlorobutane

1,1,3,3-tetrachlorobutane (PubChem CID 642174) has the molecular formula C4H6Cl4 and a molecular weight of 195.90 g/mol. Its IUPAC name is 1,1,3,3-tetrachlorobutane.

Molecular Properties

Compound Name1,1,3,3-tetrachlorobutane
PubChem CID642174
Molecular FormulaC4H6Cl4
Molecular Weight195.90 g/mol
Exact Mass193.92
IUPAC Name1,1,3,3-tetrachlorobutane
SMILESCC(Cl)(Cl)CC(Cl)Cl
InChIInChI=1S/C4H6Cl4/c1-4(7,8)2-3(5)6/h3H,2H2,1H3
InChIKeyNGAUWAOLBDDRKB-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.90
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,2,4-trichloropentane
CID 642175
1,1,5,5-tetrachloro-3,3-dimethylpentane
CID 88645201
(2S)-1,2,4,4-tetrachloropentane
CID 642179
1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
CID 141078640
methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979
4-bromo-1,1,3,3-tetrachlorobutane
CID 119095614
2,4-dichloro-2-methylhexane
CID 15570353
1,1-dichloro-3,5,5-trimethylhexane
CID 91082189
alumane;2,2-dichlorobutane
CID 173433113
1,3-dichloro-1,1,3-trifluoropropane;3,3-dichloro-1,1,1-trifluoropropane
CID 159624580
1,1,1,3-tetrachloropentane
CID 13227610
1,1,2,2-tetrachloroethane;1,1,1-trichloropropane
CID 18956861

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrachlorobutane?
The IUPAC name of 1,1,3,3-tetrachlorobutane (CID 642174) is 1,1,3,3-tetrachlorobutane.
What is the SMILES notation for 1,1,3,3-tetrachlorobutane?
The canonical SMILES for 1,1,3,3-tetrachlorobutane is CC(Cl)(Cl)CC(Cl)Cl.
What is the InChIKey of 1,1,3,3-tetrachlorobutane?
The InChIKey is NGAUWAOLBDDRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl4/c1-4(7,8)2-3(5)6/h3H,2H2,1H3.
What are the key properties of 1,1,3,3-tetrachlorobutane?
1,1,3,3-tetrachlorobutane has a molecular weight of 195.90 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrachlorobutane is sourced from PubChem (CID 642174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).