2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C18H16F4IrNO2- — CID 58611297

IUPAC2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2F)c1.[Ir]
InChIInChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)10-7-9(13(15,16)17)2-3-11(10)14;1-4(6)3-5(2)7;/h2-6H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUWLDBDXFYRTQGZ-LWFKIUJUSA-N
MW546.54 g/mol
LogP5.05
Rot. Bonds2

About 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58611297) has the molecular formula C18H16F4IrNO2- and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58611297
Molecular FormulaC18H16F4IrNO2-
Molecular Weight546.54 g/mol
Exact Mass547.08
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2F)c1.[Ir]
InChIInChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)10-7-9(13(15,16)17)2-3-11(10)14;1-4(6)3-5(2)7;/h2-6H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUWLDBDXFYRTQGZ-LWFKIUJUSA-N
XLogP5.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58611297) is 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2F)c1.[Ir].
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is UWLDBDXFYRTQGZ-LWFKIUJUSA-N. The full InChI is InChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)10-7-9(13(15,16)17)2-3-11(10)14;1-4(6)3-5(2)7;/h2-6H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 546.54 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58611297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).