2,3,4-trichlorobutane-1,1-diol

C4H7Cl3O2 — CID 118276207

IUPAC2,3,4-trichlorobutane-1,1-diol
SMILESOC(O)C(Cl)C(Cl)CCl
InChIInChI=1S/C4H7Cl3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2
InChIKeyHRKAKAOBMSXVMD-UHFFFAOYSA-N
MW193.46 g/mol
LogP0.75
Rot. Bonds3

About 2,3,4-trichlorobutane-1,1-diol

2,3,4-trichlorobutane-1,1-diol (PubChem CID 118276207) has the molecular formula C4H7Cl3O2 and a molecular weight of 193.46 g/mol. Its IUPAC name is 2,3,4-trichlorobutane-1,1-diol.

Molecular Properties

Compound Name2,3,4-trichlorobutane-1,1-diol
PubChem CID118276207
Molecular FormulaC4H7Cl3O2
Molecular Weight193.46 g/mol
Exact Mass191.95
IUPAC Name2,3,4-trichlorobutane-1,1-diol
SMILESOC(O)C(Cl)C(Cl)CCl
InChIInChI=1S/C4H7Cl3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2
InChIKeyHRKAKAOBMSXVMD-UHFFFAOYSA-N
XLogP0.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.46
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrachlorobutane
CID 155672172
2,3,9-trichlorononane-1,1-diol
CID 118275866
1,2,3,4-tetrachloropentane
CID 14572537
alumane;1,2-dichloroethanol
CID 174606739
2,3,4,6-tetrachlorohexane-1,5-diol
CID 87115034
2-chlorobutane-1,1-diol
CID 22482679
1,2,3,4,6,10-hexachlorodecane
CID 88737351
1,2-dichlorooctan-3-ol
CID 18921135
3,4,5-trichloropentanoic acid
CID 56627751
1,2,3-trichloro-1-(chloromethoxy)propane
CID 88829524
3-(1,2-dichloroethyl)nonan-2-ol
CID 90809631
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichlorobutane-1,1-diol?
The IUPAC name of 2,3,4-trichlorobutane-1,1-diol (CID 118276207) is 2,3,4-trichlorobutane-1,1-diol.
What is the SMILES notation for 2,3,4-trichlorobutane-1,1-diol?
The canonical SMILES for 2,3,4-trichlorobutane-1,1-diol is OC(O)C(Cl)C(Cl)CCl.
What is the InChIKey of 2,3,4-trichlorobutane-1,1-diol?
The InChIKey is HRKAKAOBMSXVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2.
What are the key properties of 2,3,4-trichlorobutane-1,1-diol?
2,3,4-trichlorobutane-1,1-diol has a molecular weight of 193.46 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichlorobutane-1,1-diol is sourced from PubChem (CID 118276207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).