(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride

C13H24Cl3F3O2SiTi — CID 102481445

IUPAC(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride
SMILESCCC[C@@H](O[Si](C)(C)C(C)(C)C)/C([O-])=C/C(F)(F)F.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C13H25F3O2Si.3ClH.Ti/c1-7-8-11(10(17)9-13(14,15)16)18-19(5,6)12(2,3)4;;;;/h9,11,17H,7-8H2,1-6H3;3*1H;/q;;;;+4/p-4/b10-9-;;;;/t11-;;;;/m1..../s1
InChIKeyHENRIIYJPPFJIK-KPALDYJOSA-J
MW451.64 g/mol
LogP-5.01
Rot. Bonds5

About (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride

(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride (PubChem CID 102481445) has the molecular formula C13H24Cl3F3O2SiTi and a molecular weight of 451.64 g/mol. Its IUPAC name is (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride.

Molecular Properties

Compound Name(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride
PubChem CID102481445
Molecular FormulaC13H24Cl3F3O2SiTi
Molecular Weight451.64 g/mol
Exact Mass450.00
IUPAC Name(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride
SMILESCCC[C@@H](O[Si](C)(C)C(C)(C)C)/C([O-])=C/C(F)(F)F.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C13H25F3O2Si.3ClH.Ti/c1-7-8-11(10(17)9-13(14,15)16)18-19(5,6)12(2,3)4;;;;/h9,11,17H,7-8H2,1-6H3;3*1H;/q;;;;+4/p-4/b10-9-;;;;/t11-;;;;/m1..../s1
InChIKeyHENRIIYJPPFJIK-KPALDYJOSA-J
XLogP-5.01
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 5-5.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride with MolForge

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

Launch Full Analysis

Related Compounds

(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-ol
CID 102481446

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride?
The IUPAC name of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride (CID 102481445) is (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride.
What is the SMILES notation for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride?
The canonical SMILES for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride is CCC[C@@H](O[Si](C)(C)C(C)(C)C)/C([O-])=C/C(F)(F)F.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride?
The InChIKey is HENRIIYJPPFJIK-KPALDYJOSA-J. The full InChI is InChI=1S/C13H25F3O2Si.3ClH.Ti/c1-7-8-11(10(17)9-13(14,15)16)18-19(5,6)12(2,3)4;;;;/h9,11,17H,7-8H2,1-6H3;3*1H;/q;;;;+4/p-4/b10-9-;;;;/t11-;;;;/m1..../s1.
What are the key properties of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride?
(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride has a molecular weight of 451.64 g/mol, XLogP of -5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluorohept-2-en-3-olate;titanium(4+);trichloride is sourced from PubChem (CID 102481445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).