titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride

C12H17Cl3F9N3Ti — CID 22113775

IUPACtitanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride
SMILESFC(F)(F)C1CCNC(C(F)(F)F)CCNC(C(F)(F)F)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H17F9N3.3ClH.Ti/c13-10(14,15)7-1-4-22-8(11(16,17)18)3-6-24-9(2-5-23-7)12(19,20)21;;;;/h7-9,22-23H,1-6H2;3*1H;/q-1;;;;+4/p-3
InChIKeySWOPHUGUQBMZGX-UHFFFAOYSA-K
MW528.50 g/mol
LogP-5.47
Rot. Bonds

About titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride

titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride (PubChem CID 22113775) has the molecular formula C12H17Cl3F9N3Ti and a molecular weight of 528.50 g/mol. Its IUPAC name is titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride.

Molecular Properties

Compound Nametitanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride
PubChem CID22113775
Molecular FormulaC12H17Cl3F9N3Ti
Molecular Weight528.50 g/mol
Exact Mass526.98
IUPAC Nametitanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride
SMILESFC(F)(F)C1CCNC(C(F)(F)F)CCNC(C(F)(F)F)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H17F9N3.3ClH.Ti/c13-10(14,15)7-1-4-22-8(11(16,17)18)3-6-24-9(2-5-23-7)12(19,20)21;;;;/h7-9,22-23H,1-6H2;3*1H;/q-1;;;;+4/p-3
InChIKeySWOPHUGUQBMZGX-UHFFFAOYSA-K
XLogP-5.47
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 5-5.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride?
The IUPAC name of titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride (CID 22113775) is titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride.
What is the SMILES notation for titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride?
The canonical SMILES for titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride is FC(F)(F)C1CCNC(C(F)(F)F)CCNC(C(F)(F)F)CC[N-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride?
The InChIKey is SWOPHUGUQBMZGX-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H17F9N3.3ClH.Ti/c13-10(14,15)7-1-4-22-8(11(16,17)18)3-6-24-9(2-5-23-7)12(19,20)21;;;;/h7-9,22-23H,1-6H2;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride?
titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride has a molecular weight of 528.50 g/mol, XLogP of -5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);2,6,10-tris(trifluoromethyl)-1,5-diaza-9-azanidacyclododecane;trichloride is sourced from PubChem (CID 22113775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).