1,4,4,4-tetrachlorobutan-2-ol

C4H6Cl4O — CID 11052958

IUPAC1,4,4,4-tetrachlorobutan-2-ol
SMILESOC(CCl)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl4O/c5-2-3(9)1-4(6,7)8/h3,9H,1-2H2
InChIKeyFJCVMBPCEMZDPA-UHFFFAOYSA-N
MW211.90 g/mol
LogP2.35
Rot. Bonds2

About 1,4,4,4-tetrachlorobutan-2-ol

1,4,4,4-tetrachlorobutan-2-ol (PubChem CID 11052958) has the molecular formula C4H6Cl4O and a molecular weight of 211.90 g/mol. Its IUPAC name is 1,4,4,4-tetrachlorobutan-2-ol.

Molecular Properties

Compound Name1,4,4,4-tetrachlorobutan-2-ol
PubChem CID11052958
Molecular FormulaC4H6Cl4O
Molecular Weight211.90 g/mol
Exact Mass209.92
IUPAC Name1,4,4,4-tetrachlorobutan-2-ol
SMILESOC(CCl)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl4O/c5-2-3(9)1-4(6,7)8/h3,9H,1-2H2
InChIKeyFJCVMBPCEMZDPA-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.90
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1,1,1,4-tetrachlorobutane
CID 12718039
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
1-chloro-4,4,4-triphenylbutan-2-ol
CID 174658111
(2S)-1-bromo-3-chloropropan-2-ol
CID 10352177
azane;1,4-dichloro-4,5-dimethylundecan-2-ol
CID 87699887
(3R)-4-chlorobutane-1,3-diol
CID 7021080
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
CID 19438256
1,1,1,2-tetrachloroethane
CID 12418
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol
CID 177342408
(2R)-1-[tert-butyl(methyl)silyl]oxy-3-chloropropan-2-ol
CID 154096628
1-chloro-4-(trifluoromethyl)pent-4-en-2-ol
CID 130564678

Frequently Asked Questions

What is the IUPAC name of 1,4,4,4-tetrachlorobutan-2-ol?
The IUPAC name of 1,4,4,4-tetrachlorobutan-2-ol (CID 11052958) is 1,4,4,4-tetrachlorobutan-2-ol.
What is the SMILES notation for 1,4,4,4-tetrachlorobutan-2-ol?
The canonical SMILES for 1,4,4,4-tetrachlorobutan-2-ol is OC(CCl)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,4,4,4-tetrachlorobutan-2-ol?
The InChIKey is FJCVMBPCEMZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl4O/c5-2-3(9)1-4(6,7)8/h3,9H,1-2H2.
What are the key properties of 1,4,4,4-tetrachlorobutan-2-ol?
1,4,4,4-tetrachlorobutan-2-ol has a molecular weight of 211.90 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,4-tetrachlorobutan-2-ol is sourced from PubChem (CID 11052958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).