3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one

C19H11F3N2O — CID 59099153

IUPAC3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H
InChIKeyBLWAMMKZFVNJCG-UHFFFAOYSA-N
MW340.30 g/mol
LogP5.07
Rot. Bonds2

About 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one

3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099153) has the molecular formula C19H11F3N2O and a molecular weight of 340.30 g/mol. Its IUPAC name is 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099153
Molecular FormulaC19H11F3N2O
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H
InChIKeyBLWAMMKZFVNJCG-UHFFFAOYSA-N
XLogP5.07
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099153) is 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is BLWAMMKZFVNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H.
What are the key properties of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 340.30 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).