1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one

C10H11F3INO — CID 90395505

IUPAC1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)n1ccc(C(F)(F)F)c(I)c1=O
InChIInChI=1S/C10H11F3INO/c1-9(2,3)15-5-4-6(10(11,12)13)7(14)8(15)16/h4-5H,1-3H3
InChIKeyZRDJPITZNZRIIA-UHFFFAOYSA-N
MW345.10 g/mol
LogP3.23
Rot. Bonds

About 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one

1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one (PubChem CID 90395505) has the molecular formula C10H11F3INO and a molecular weight of 345.10 g/mol. Its IUPAC name is 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one
PubChem CID90395505
Molecular FormulaC10H11F3INO
Molecular Weight345.10 g/mol
Exact Mass344.98
IUPAC Name1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)n1ccc(C(F)(F)F)c(I)c1=O
InChIInChI=1S/C10H11F3INO/c1-9(2,3)15-5-4-6(10(11,12)13)7(14)8(15)16/h4-5H,1-3H3
InChIKeyZRDJPITZNZRIIA-UHFFFAOYSA-N
XLogP3.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one (CID 90395505) is 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one is CC(C)(C)n1ccc(C(F)(F)F)c(I)c1=O.
What is the InChIKey of 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZRDJPITZNZRIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3INO/c1-9(2,3)15-5-4-6(10(11,12)13)7(14)8(15)16/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one?
1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 345.10 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-iodo-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 90395505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).