1,2,2,3,4,4-hexafluorobutane-1,1-diol

C4H4F6O2 — CID 18457518

IUPAC1,2,2,3,4,4-hexafluorobutane-1,1-diol
SMILESOC(O)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C4H4F6O2/c5-1(2(6)7)3(8,9)4(10,11)12/h1-2,11-12H
InChIKeyALUKEJNFZXGYCQ-UHFFFAOYSA-N
MW198.06 g/mol
LogP0.83
Rot. Bonds3

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

1,2,2,3,4,4-hexafluorobutane-1,1-diol (PubChem CID 18457518) has the molecular formula C4H4F6O2 and a molecular weight of 198.06 g/mol. Its IUPAC name is 1,2,2,3,4,4-hexafluorobutane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3,4,4-hexafluorobutane-1,1-diol
PubChem CID18457518
Molecular FormulaC4H4F6O2
Molecular Weight198.06 g/mol
Exact Mass198.01
IUPAC Name1,2,2,3,4,4-hexafluorobutane-1,1-diol
SMILESOC(O)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C4H4F6O2/c5-1(2(6)7)3(8,9)4(10,11)12/h1-2,11-12H
InChIKeyALUKEJNFZXGYCQ-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,2,3,4,4-hexafluorobutane-1,1-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,4-hexafluorobutane-1,1-diol?
The IUPAC name of 1,2,2,3,4,4-hexafluorobutane-1,1-diol (CID 18457518) is 1,2,2,3,4,4-hexafluorobutane-1,1-diol.
What is the SMILES notation for 1,2,2,3,4,4-hexafluorobutane-1,1-diol?
The canonical SMILES for 1,2,2,3,4,4-hexafluorobutane-1,1-diol is OC(O)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,4,4-hexafluorobutane-1,1-diol?
The InChIKey is ALUKEJNFZXGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O2/c5-1(2(6)7)3(8,9)4(10,11)12/h1-2,11-12H.
What are the key properties of 1,2,2,3,4,4-hexafluorobutane-1,1-diol?
1,2,2,3,4,4-hexafluorobutane-1,1-diol has a molecular weight of 198.06 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,4-hexafluorobutane-1,1-diol is sourced from PubChem (CID 18457518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).