bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene

C17H14F3Ti — CID 22416114

IUPACbis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene
SMILESFC(F)(F)c1[c-]cccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3]
InChIInChI=1S/C7H4F3.2C5H5.Ti/c8-7(9,10)6-4-2-1-3-5-6;2*1-2-4-5-3-1;/h1-4H;2*1-3H,4H2;/q3*-1;+3
InChIKeyCXZUBHXZIRGLIV-UHFFFAOYSA-N
MW323.16 g/mol
LogP5.11
Rot. Bonds

About bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene

bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene (PubChem CID 22416114) has the molecular formula C17H14F3Ti and a molecular weight of 323.16 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene
PubChem CID22416114
Molecular FormulaC17H14F3Ti
Molecular Weight323.16 g/mol
Exact Mass323.05
IUPAC Namebis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene
SMILESFC(F)(F)c1[c-]cccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3]
InChIInChI=1S/C7H4F3.2C5H5.Ti/c8-7(9,10)6-4-2-1-3-5-6;2*1-2-4-5-3-1;/h1-4H;2*1-3H,4H2;/q3*-1;+3
InChIKeyCXZUBHXZIRGLIV-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.16
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene?
The IUPAC name of bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene (CID 22416114) is bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene.
What is the SMILES notation for bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene?
The canonical SMILES for bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene is FC(F)(F)c1[c-]cccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3].
What is the InChIKey of bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene?
The InChIKey is CXZUBHXZIRGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3.2C5H5.Ti/c8-7(9,10)6-4-2-1-3-5-6;2*1-2-4-5-3-1;/h1-4H;2*1-3H,4H2;/q3*-1;+3.
What are the key properties of bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene?
bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene has a molecular weight of 323.16 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);titanium(3+);trifluoromethylbenzene is sourced from PubChem (CID 22416114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).