molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide

C12H11F6I3N2O2 — CID 158531163

IUPACmolecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide
SMILESI.II.O=c1cc(C(F)(F)F)cc[nH]1.OC1C=C(C(F)(F)F)C=CN1
InChIInChI=1S/C6H6F3NO.C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h1-3,5,10-11H;1-3H,(H,10,11);;1H
InChIKeyKQRXPBMHLXNMLT-UHFFFAOYSA-N
MW709.93 g/mol
LogP4.69
Rot. Bonds

About molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide

molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide (PubChem CID 158531163) has the molecular formula C12H11F6I3N2O2 and a molecular weight of 709.93 g/mol. Its IUPAC name is molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide.

Molecular Properties

Compound Namemolecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide
PubChem CID158531163
Molecular FormulaC12H11F6I3N2O2
Molecular Weight709.93 g/mol
Exact Mass709.79
IUPAC Namemolecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide
SMILESI.II.O=c1cc(C(F)(F)F)cc[nH]1.OC1C=C(C(F)(F)F)C=CN1
InChIInChI=1S/C6H6F3NO.C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h1-3,5,10-11H;1-3H,(H,10,11);;1H
InChIKeyKQRXPBMHLXNMLT-UHFFFAOYSA-N
XLogP4.69
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.93
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide?
The IUPAC name of molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide (CID 158531163) is molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide.
What is the SMILES notation for molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide?
The canonical SMILES for molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide is I.II.O=c1cc(C(F)(F)F)cc[nH]1.OC1C=C(C(F)(F)F)C=CN1.
What is the InChIKey of molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide?
The InChIKey is KQRXPBMHLXNMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO.C6H4F3NO.I2.HI/c2*7-6(8,9)4-1-2-10-5(11)3-4;1-2;/h1-3,5,10-11H;1-3H,(H,10,11);;1H.
What are the key properties of molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide?
molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide has a molecular weight of 709.93 g/mol, XLogP of 4.69, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;4-(trifluoromethyl)-1,2-dihydropyridin-2-ol;4-(trifluoromethyl)-1H-pyridin-2-one;hydroiodide is sourced from PubChem (CID 158531163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).