tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium

C24H21F9N3O6V-3 — CID 139172560

IUPACtris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium
SMILESCc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.[V]
InChIInChI=1S/3C8H8F3NO2.V/c3*1-4-5(2)14-7(12-4)3-6(13)8(9,10)11;/h3*3,13H,1-2H3;/p-3/b3*6-3-;
InChIKeyCPMIPARKCUSTRL-XQCJSWFGSA-K
MW669.37 g/mol
LogP4.66
Rot. Bonds3

About tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium

tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium (PubChem CID 139172560) has the molecular formula C24H21F9N3O6V-3 and a molecular weight of 669.37 g/mol. Its IUPAC name is tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium.

Molecular Properties

Compound Nametris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium
PubChem CID139172560
Molecular FormulaC24H21F9N3O6V-3
Molecular Weight669.37 g/mol
Exact Mass669.07
IUPAC Nametris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium
SMILESCc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.[V]
InChIInChI=1S/3C8H8F3NO2.V/c3*1-4-5(2)14-7(12-4)3-6(13)8(9,10)11;/h3*3,13H,1-2H3;/p-3/b3*6-3-;
InChIKeyCPMIPARKCUSTRL-XQCJSWFGSA-K
XLogP4.66
TPSA147.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium?
The IUPAC name of tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium (CID 139172560) is tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium.
What is the SMILES notation for tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium?
The canonical SMILES for tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium is Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.Cc1nc(/C=C(\[O-])C(F)(F)F)oc1C.[V].
What is the InChIKey of tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium?
The InChIKey is CPMIPARKCUSTRL-XQCJSWFGSA-K. The full InChI is InChI=1S/3C8H8F3NO2.V/c3*1-4-5(2)14-7(12-4)3-6(13)8(9,10)11;/h3*3,13H,1-2H3;/p-3/b3*6-3-;.
What are the key properties of tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium?
tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium has a molecular weight of 669.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate);vanadium is sourced from PubChem (CID 139172560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).