1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one

C13H6F7NO — CID 135057869

IUPAC1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1cc(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1=O
InChIInChI=1S/C13H6F7NO/c1-21-4-5(2-3-6(21)22)7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H,1H3
InChIKeyIYFAVVDCJDUYDP-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.63
Rot. Bonds1

About 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one

1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 135057869) has the molecular formula C13H6F7NO and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID135057869
Molecular FormulaC13H6F7NO
Molecular Weight325.18 g/mol
Exact Mass325.03
IUPAC Name1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1cc(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1=O
InChIInChI=1S/C13H6F7NO/c1-21-4-5(2-3-6(21)22)7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H,1H3
InChIKeyIYFAVVDCJDUYDP-UHFFFAOYSA-N
XLogP3.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one (CID 135057869) is 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one is Cn1cc(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1=O.
What is the InChIKey of 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is IYFAVVDCJDUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F7NO/c1-21-4-5(2-3-6(21)22)7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H,1H3.
What are the key properties of 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one?
1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 325.18 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 135057869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).