1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane

C18H23F6IN2O2 — CID 162018672

IUPAC1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane
SMILESC.C.Cc1cc(C(F)(F)F)n(C)c(=O)c1.Cc1cc(C(F)(F)F)n(C)c(=O)c1I
InChIInChI=1S/C8H7F3INO.C8H8F3NO.2CH4/c1-4-3-5(8(9,10)11)13(2)7(14)6(4)12;1-5-3-6(8(9,10)11)12(2)7(13)4-5;;/h3H,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyYULPAOUDMRVLPQ-UHFFFAOYSA-N
MW540.29 g/mol
LogP5.30
Rot. Bonds

About 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane

1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane (PubChem CID 162018672) has the molecular formula C18H23F6IN2O2 and a molecular weight of 540.29 g/mol. Its IUPAC name is 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane.

Molecular Properties

Compound Name1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane
PubChem CID162018672
Molecular FormulaC18H23F6IN2O2
Molecular Weight540.29 g/mol
Exact Mass540.07
IUPAC Name1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane
SMILESC.C.Cc1cc(C(F)(F)F)n(C)c(=O)c1.Cc1cc(C(F)(F)F)n(C)c(=O)c1I
InChIInChI=1S/C8H7F3INO.C8H8F3NO.2CH4/c1-4-3-5(8(9,10)11)13(2)7(14)6(4)12;1-5-3-6(8(9,10)11)12(2)7(13)4-5;;/h3H,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyYULPAOUDMRVLPQ-UHFFFAOYSA-N
XLogP5.30
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.29
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dimethyl-4-(trifluoromethyl)pyridin-2(1H)-one
CID 22382014
1,4-Dimethyl-3-iodo-6-(trifluoromethyl)-2-pyridone
CID 22382033
1,4-dimethyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 22382050
1,6-Dimethyl-3-iodo-4-(trifluoromethyl)-2-pyridone
CID 22382056
5-Iodo-1,6-dimethyl-4-(trifluoromethyl)pyridin-2(1H)-one
CID 156070444
1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 158497319
1,6-Dimethyl-4-(trifluoromethyl)pyridin-2-one;3-iodo-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one
CID 158664381
1,4-Dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one
CID 159460775
5-iodo-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;methane;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 160264368
1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;methane;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 160978179
1,6-Dimethyl-4-(trifluoromethyl)pyridin-2-one;3-iodo-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;methane
CID 161585109

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane?
The IUPAC name of 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane (CID 162018672) is 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane.
What is the SMILES notation for 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane?
The canonical SMILES for 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane is C.C.Cc1cc(C(F)(F)F)n(C)c(=O)c1.Cc1cc(C(F)(F)F)n(C)c(=O)c1I.
What is the InChIKey of 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane?
The InChIKey is YULPAOUDMRVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3INO.C8H8F3NO.2CH4/c1-4-3-5(8(9,10)11)13(2)7(14)6(4)12;1-5-3-6(8(9,10)11)12(2)7(13)4-5;;/h3H,1-2H3;3-4H,1-2H3;2*1H4.
What are the key properties of 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane?
1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane has a molecular weight of 540.29 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one;methane is sourced from PubChem (CID 162018672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).