2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine

C18H9F6IN2 — CID 86615464

IUPAC2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc(-c3ccnc(I)c3)n2)cc1
InChIInChI=1S/C18H9F6IN2/c19-17(20,21)12-3-1-10(2-4-12)14-8-13(18(22,23)24)9-15(27-14)11-5-6-26-16(25)7-11/h1-9H
InChIKeyACHVDVVQOKABID-UHFFFAOYSA-N
MW494.18 g/mol
LogP6.45
Rot. Bonds2

About 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine

2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 86615464) has the molecular formula C18H9F6IN2 and a molecular weight of 494.18 g/mol. Its IUPAC name is 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID86615464
Molecular FormulaC18H9F6IN2
Molecular Weight494.18 g/mol
Exact Mass493.97
IUPAC Name2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc(-c3ccnc(I)c3)n2)cc1
InChIInChI=1S/C18H9F6IN2/c19-17(20,21)12-3-1-10(2-4-12)14-8-13(18(22,23)24)9-15(27-14)11-5-6-26-16(25)7-11/h1-9H
InChIKeyACHVDVVQOKABID-UHFFFAOYSA-N
XLogP6.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.18
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (CID 86615464) is 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is FC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc(-c3ccnc(I)c3)n2)cc1.
What is the InChIKey of 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is ACHVDVVQOKABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6IN2/c19-17(20,21)12-3-1-10(2-4-12)14-8-13(18(22,23)24)9-15(27-14)11-5-6-26-16(25)7-11/h1-9H.
What are the key properties of 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 494.18 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 86615464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).