1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium

C16H12F5INOY- — CID 162146799

About 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium

1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium (PubChem CID 162146799) has the molecular formula C16H12F5INOY- and a molecular weight of 545.08 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium
• PubChem CID: 162146799
• Molecular Formula: C16H12F5INOY-
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.89
• IUPAC Name: 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium
• SMILES: C=C1C(I)=C[C-]=C(c2ccc(OCC(F)(F)F)cc2)N1CC(F)F.[Y]
• InChI: InChI=1S/C16H12F5INO.Y/c1-10-13(22)6-7-14(23(10)8-15(17)18)11-2-4-12(5-3-11)24-9-16(19,20)21;/h2-6,15H,1,8-9H2;/q-1
• InChIKey: XRVJPVBDSBDXPK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium?

The IUPAC name of 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium (CID 162146799) is 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium.

What is the SMILES notation for 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium?

The canonical SMILES for 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium is C=C1C(I)=C[C-]=C(c2ccc(OCC(F)(F)F)cc2)N1CC(F)F.[Y].

What is the InChIKey of 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium?

The InChIKey is XRVJPVBDSBDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5INO.Y/c1-10-13(22)6-7-14(23(10)8-15(17)18)11-2-4-12(5-3-11)24-9-16(19,20)21;/h2-6,15H,1,8-9H2;/q-1;.

What are the key properties of 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium?

1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium has a molecular weight of 545.08 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 162146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).