molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide

C12H9F6I3N2O2 — CID 158898589

IUPACmolecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide
SMILESI.II.O=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)cc[nH]1
InChIInChI=1S/2C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h2*1-3H,(H,10,11);;1H
InChIKeyRYOHKAZFXHJCJS-UHFFFAOYSA-N
MW707.92 g/mol
LogP5.18
Rot. Bonds

About molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide

molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide (PubChem CID 158898589) has the molecular formula C12H9F6I3N2O2 and a molecular weight of 707.92 g/mol. Its IUPAC name is molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide.

Molecular Properties

Compound Namemolecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide
PubChem CID158898589
Molecular FormulaC12H9F6I3N2O2
Molecular Weight707.92 g/mol
Exact Mass707.77
IUPAC Namemolecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide
SMILESI.II.O=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)cc[nH]1
InChIInChI=1S/2C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h2*1-3H,(H,10,11);;1H
InChIKeyRYOHKAZFXHJCJS-UHFFFAOYSA-N
XLogP5.18
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-4-(trifluoromethyl)pyridine
CID 2775130
4-(Difluoromethyl)pyridin-2-ol
CID 84762854
4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-1H-pyridin-2-one
CID 143833676
1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one
CID 157430125
molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide
CID 158531163
1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one
CID 161346597
CID 157787897
CID 157787897
2-oxo-N-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxamide
CID 103765975
N-(2,2-difluoroethyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103766094
4-[(2,2,2-trifluoroethylamino)methyl]-1H-pyridin-2-one
CID 108104925
4-[(2,2-difluoroethylamino)methyl]-1H-pyridin-2-one
CID 108104930
4-[(2,2-Difluoroethylamino)methyl]-1-methylpyridin-2-one
CID 108104931

Frequently Asked Questions

What is the IUPAC name of molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide?
The IUPAC name of molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide (CID 158898589) is molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide.
What is the SMILES notation for molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide?
The canonical SMILES for molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide is I.II.O=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)cc[nH]1.
What is the InChIKey of molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide?
The InChIKey is RYOHKAZFXHJCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h2*1-3H,(H,10,11);;1H.
What are the key properties of molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide?
molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide has a molecular weight of 707.92 g/mol, XLogP of 5.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide is sourced from PubChem (CID 158898589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).