2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium

C15H13F4IrNO2 — CID 58986743

IUPAC2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
SMILESCc1cccnc1-c1[c-]cc(F)c(C(F)(F)F)c1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C13H8F4N.C2H4O2.Ir/c1-8-3-2-6-18-12(8)9-4-5-11(14)10(7-9)13(15,16)17;1-2(3)4;/h2-3,5-7H,1H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyNBLOXXQDNIRSKL-UHFFFAOYSA-O
MW507.48 g/mol
LogP4.08
Rot. Bonds1

About 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium (PubChem CID 58986743) has the molecular formula C15H13F4IrNO2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
PubChem CID58986743
Molecular FormulaC15H13F4IrNO2
Molecular Weight507.48 g/mol
Exact Mass508.05
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
SMILESCc1cccnc1-c1[c-]cc(F)c(C(F)(F)F)c1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C13H8F4N.C2H4O2.Ir/c1-8-3-2-6-18-12(8)9-4-5-11(14)10(7-9)13(15,16)17;1-2(3)4;/h2-3,5-7H,1H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyNBLOXXQDNIRSKL-UHFFFAOYSA-O
XLogP4.08
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium (CID 58986743) is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium is Cc1cccnc1-c1[c-]cc(F)c(C(F)(F)F)c1.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
The InChIKey is NBLOXXQDNIRSKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8F4N.C2H4O2.Ir/c1-8-3-2-6-18-12(8)9-4-5-11(14)10(7-9)13(15,16)17;1-2(3)4;/h2-3,5-7H,1H3;1H3,(H,3,4);/q-1;;/p+1.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium?
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium has a molecular weight of 507.48 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium is sourced from PubChem (CID 58986743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).