2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol

C14H9F7IrNO2- — CID 20870829

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.OC(O)C(F)(F)F.[Ir]
InChIInChI=1S/C12H6F4N.C2H3F3O2.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3-2(4,5)1(6)7;/h1,3-7H;1,6-7H;/q-1;;
InChIKeyWHLNXHJDSPKTCX-UHFFFAOYSA-N
MW548.43 g/mol
LogP3.56
Rot. Bonds1

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol

2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol (PubChem CID 20870829) has the molecular formula C14H9F7IrNO2- and a molecular weight of 548.43 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
PubChem CID20870829
Molecular FormulaC14H9F7IrNO2-
Molecular Weight548.43 g/mol
Exact Mass549.02
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.OC(O)C(F)(F)F.[Ir]
InChIInChI=1S/C12H6F4N.C2H3F3O2.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3-2(4,5)1(6)7;/h1,3-7H;1,6-7H;/q-1;;
InChIKeyWHLNXHJDSPKTCX-UHFFFAOYSA-N
XLogP3.56
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol (CID 20870829) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.OC(O)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol?
The InChIKey is WHLNXHJDSPKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C2H3F3O2.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;3-2(4,5)1(6)7;/h1,3-7H;1,6-7H;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol?
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol has a molecular weight of 548.43 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 20870829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).