bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate

C10H18F12NiO7 — CID 45075680

IUPACbis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate
SMILESO.O.O.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/2C5H6F6O2.Ni.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*2-3,12-13H,1H2;;3*1H2
InChIKeyLGRCAZHTWOESLE-UHFFFAOYSA-N
MW536.92 g/mol
LogP-0.03
Rot. Bonds4

About bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate

bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate (PubChem CID 45075680) has the molecular formula C10H18F12NiO7 and a molecular weight of 536.92 g/mol. Its IUPAC name is bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate.

Molecular Properties

Compound Namebis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate
PubChem CID45075680
Molecular FormulaC10H18F12NiO7
Molecular Weight536.92 g/mol
Exact Mass536.02
IUPAC Namebis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate
SMILESO.O.O.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/2C5H6F6O2.Ni.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*2-3,12-13H,1H2;;3*1H2
InChIKeyLGRCAZHTWOESLE-UHFFFAOYSA-N
XLogP-0.03
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.92
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate 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 bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate?
The IUPAC name of bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate (CID 45075680) is bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate.
What is the SMILES notation for bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate?
The canonical SMILES for bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate is O.O.O.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ni].
What is the InChIKey of bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate?
The InChIKey is LGRCAZHTWOESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6F6O2.Ni.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*2-3,12-13H,1H2;;3*1H2.
What are the key properties of bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate?
bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate has a molecular weight of 536.92 g/mol, XLogP of -0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate is sourced from PubChem (CID 45075680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).