butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)

C13H14F18NO2Ta- — CID 162498132

IUPACbutan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)
SMILESCCC(C)N=[Ta].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH3-]
InChIInChI=1S/2C4HF9O.C4H9N.CH3.Ta/c2*5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-3-4(2)5;;/h2*14H;4H,3H2,1-2H3;1H3;/q;;;-1;
InChIKeyPQMYETRKWBTPQB-UHFFFAOYSA-N
MW739.17 g/mol
LogP6.77
Rot. Bonds2

About butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)

butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) (PubChem CID 162498132) has the molecular formula C13H14F18NO2Ta- and a molecular weight of 739.17 g/mol. Its IUPAC name is butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol).

Molecular Properties

Compound Namebutan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)
PubChem CID162498132
Molecular FormulaC13H14F18NO2Ta-
Molecular Weight739.17 g/mol
Exact Mass739.02
IUPAC Namebutan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)
SMILESCCC(C)N=[Ta].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH3-]
InChIInChI=1S/2C4HF9O.C4H9N.CH3.Ta/c2*5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-3-4(2)5;;/h2*14H;4H,3H2,1-2H3;1H3;/q;;;-1;
InChIKeyPQMYETRKWBTPQB-UHFFFAOYSA-N
XLogP6.77
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.17
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) 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 butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)?
The IUPAC name of butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) (CID 162498132) is butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol).
What is the SMILES notation for butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)?
The canonical SMILES for butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) is CCC(C)N=[Ta].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH3-].
What is the InChIKey of butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)?
The InChIKey is PQMYETRKWBTPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4HF9O.C4H9N.CH3.Ta/c2*5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-3-4(2)5;;/h2*14H;4H,3H2,1-2H3;1H3;/q;;;-1;.
What are the key properties of butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)?
butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) has a molecular weight of 739.17 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol) is sourced from PubChem (CID 162498132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).