1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one

C12H9F6IN2O2 — CID 161346597

IUPAC1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESFC(F)(F)I.O=c1[nH]cccc1C(F)(F)F.O=c1cccc[nH]1
InChIInChI=1S/C6H4F3NO.C5H5NO.CF3I/c7-6(8,9)4-2-1-3-10-5(4)11;7-5-3-1-2-4-6-5;2-1(3,4)5/h1-3H,(H,10,11);1-4H,(H,6,7);
InChIKeyVNJMWPIIHCOFCR-UHFFFAOYSA-N
MW454.11 g/mol
LogP3.71
Rot. Bonds

About 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one

1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 161346597) has the molecular formula C12H9F6IN2O2 and a molecular weight of 454.11 g/mol. Its IUPAC name is 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID161346597
Molecular FormulaC12H9F6IN2O2
Molecular Weight454.11 g/mol
Exact Mass453.96
IUPAC Name1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESFC(F)(F)I.O=c1[nH]cccc1C(F)(F)F.O=c1cccc[nH]1
InChIInChI=1S/C6H4F3NO.C5H5NO.CF3I/c7-6(8,9)4-2-1-3-10-5(4)11;7-5-3-1-2-4-6-5;2-1(3,4)5/h1-3H,(H,10,11);1-4H,(H,6,7);
InChIKeyVNJMWPIIHCOFCR-UHFFFAOYSA-N
XLogP3.71
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyridinone, 3-(trifluoromethyl)-
CID 3678411
3-(Difluoromethyl)pyridin-2(1H)-one
CID 70397555
5-(2,2,2-trifluoroethylamino)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 142728237
ethane;3-(trifluoromethyl)-1H-pyridin-2-one
CID 143625936
ethane;3-(trifluoromethyl)-1H-pyridin-2-one
CID 153336839
5-iodo-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one
CID 157810687
molecular iodine;bis(4-(trifluoromethyl)-1H-pyridin-2-one);hydroiodide
CID 158898589
2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-4-carboxamide
CID 103762808
2-oxo-N-(3,3,3-trifluoropropyl)-1H-pyridine-4-carboxamide
CID 103765975
2-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridine-4-carboxamide
CID 103766068
N-(2,2-difluoroethyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103766094
N-(3-amino-2,2-difluoropropyl)-2-oxo-1H-pyridine-4-carboxamide
CID 104954953

Frequently Asked Questions

What is the IUPAC name of 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one (CID 161346597) is 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one is FC(F)(F)I.O=c1[nH]cccc1C(F)(F)F.O=c1cccc[nH]1.
What is the InChIKey of 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is VNJMWPIIHCOFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO.C5H5NO.CF3I/c7-6(8,9)4-2-1-3-10-5(4)11;7-5-3-1-2-4-6-5;2-1(3,4)5/h1-3H,(H,10,11);1-4H,(H,6,7);.
What are the key properties of 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one?
1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 454.11 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridin-2-one;trifluoro(iodo)methane;3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 161346597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).