dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)

C12H8Cl2F6Ti-2 — CID 22074040

IUPACdichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
SMILESCl[Ti]Cl.FC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1
InChIInChI=1S/2C6H4F3.2ClH.Ti/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyOUHDTICBWXZLJS-UHFFFAOYSA-L
MW384.96 g/mol
LogP5.85
Rot. Bonds

About dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)

dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene) (PubChem CID 22074040) has the molecular formula C12H8Cl2F6Ti-2 and a molecular weight of 384.96 g/mol. Its IUPAC name is dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene).

Molecular Properties

Compound Namedichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
PubChem CID22074040
Molecular FormulaC12H8Cl2F6Ti-2
Molecular Weight384.96 g/mol
Exact Mass383.94
IUPAC Namedichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
SMILESCl[Ti]Cl.FC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1
InChIInChI=1S/2C6H4F3.2ClH.Ti/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyOUHDTICBWXZLJS-UHFFFAOYSA-L
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.96
LogP ≤ 55.85
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 dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)?
The IUPAC name of dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene) (CID 22074040) is dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene).
What is the SMILES notation for dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)?
The canonical SMILES for dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene) is Cl[Ti]Cl.FC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1.
What is the InChIKey of dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)?
The InChIKey is OUHDTICBWXZLJS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H4F3.2ClH.Ti/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)?
dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene) has a molecular weight of 384.96 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene) is sourced from PubChem (CID 22074040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).