1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C16H16F3NO — CID 90395508

IUPAC1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCC(C)(C)n1ccc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C16H16F3NO/c1-15(2,3)20-9-8-12(10-14(20)21)11-4-6-13(7-5-11)16(17,18)19/h4-10H,1-3H3
InChIKeyXJRCLCQMWFBWPA-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.29
Rot. Bonds1

About 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 90395508) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID90395508
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCC(C)(C)n1ccc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C16H16F3NO/c1-15(2,3)20-9-8-12(10-14(20)21)11-4-6-13(7-5-11)16(17,18)19/h4-10H,1-3H3
InChIKeyXJRCLCQMWFBWPA-UHFFFAOYSA-N
XLogP4.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 90395508) is 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is CC(C)(C)n1ccc(-c2ccc(C(F)(F)F)cc2)cc1=O.
What is the InChIKey of 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is XJRCLCQMWFBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-15(2,3)20-9-8-12(10-14(20)21)11-4-6-13(7-5-11)16(17,18)19/h4-10H,1-3H3.
What are the key properties of 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 295.30 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 90395508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).