1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium

C18H20F4IrNO3- — CID 20870844

IUPAC1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir]
InChIInChI=1S/C12H6F4N.C6H14O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-3-9-6(8)4-5(2)7;/h1,3-7H;5-8H,3-4H2,1-2H3;/q-1;;
InChIKeyBNLJENDDFMTMSQ-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.82
Rot. Bonds5

About 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium

1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 20870844) has the molecular formula C18H20F4IrNO3- and a molecular weight of 566.57 g/mol. Its IUPAC name is 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID20870844
Molecular FormulaC18H20F4IrNO3-
Molecular Weight566.57 g/mol
Exact Mass567.10
IUPAC Name1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir]
InChIInChI=1S/C12H6F4N.C6H14O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-3-9-6(8)4-5(2)7;/h1,3-7H;5-8H,3-4H2,1-2H3;/q-1;;
InChIKeyBNLJENDDFMTMSQ-UHFFFAOYSA-N
XLogP3.82
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386242
5-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 19386253
2-(3,4-Difluorophenyl)-5-[2-(5-propyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386321
2-(4-Fluorophenyl)-5-[2-(5-propyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386375
5-[2-(5-Butyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 19386391
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386484
2-(4-Fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
CID 20870829
2-(3,4-Difluorophenyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 53671082
5-[2-(5-But-1-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 54154967
2-(3,4-Difluorophenyl)-5-[2-(5-pent-1-enyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 54327254
5-[2-(5-But-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 57051501
5-[2-(5-But-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 57237161

Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium (CID 20870844) is 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium is CCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir].
What is the InChIKey of 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is BNLJENDDFMTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C6H14O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-3-9-6(8)4-5(2)7;/h1,3-7H;5-8H,3-4H2,1-2H3;/q-1;;.
What are the key properties of 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 566.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 20870844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).