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

C19H15F7IrNO2- — CID 59005640

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CF.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C14H8F6N.C5H7FO2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(7)2-5(8)3-6;/h2-5,7H,1H3;2,8H,3H2,1H3;/q-1;;/b;5-2-;
InChIKeyGUGBCTXDNVJIBZ-GFCFBAIRSA-N
MW614.54 g/mol
LogP5.88
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59005640) has the molecular formula C19H15F7IrNO2- and a molecular weight of 614.54 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
PubChem CID59005640
Molecular FormulaC19H15F7IrNO2-
Molecular Weight614.54 g/mol
Exact Mass615.06
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CF.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C14H8F6N.C5H7FO2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(7)2-5(8)3-6;/h2-5,7H,1H3;2,8H,3H2,1H3;/q-1;;/b;5-2-;
InChIKeyGUGBCTXDNVJIBZ-GFCFBAIRSA-N
XLogP5.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 55.88
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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Related Compounds

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5-(5-Fluoro-6-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278222
4-(5-Fluoro-2-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium (CID 59005640) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(\O)CF.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is GUGBCTXDNVJIBZ-GFCFBAIRSA-N. The full InChI is InChI=1S/C14H8F6N.C5H7FO2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(7)2-5(8)3-6;/h2-5,7H,1H3;2,8H,3H2,1H3;/q-1;;/b;5-2-;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 614.54 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59005640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).