3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one

C16H15ClF3NO — CID 12879388

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one
SMILESCC(C)c1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H15ClF3NO/c1-9(2)11-7-21(3)8-12(15(11)22)10-4-5-14(17)13(6-10)16(18,19)20/h4-9H,1-3H3
InChIKeyWDVRXTMUHHKVKF-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.85
Rot. Bonds2

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one (PubChem CID 12879388) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one
PubChem CID12879388
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one
SMILESCC(C)c1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H15ClF3NO/c1-9(2)11-7-21(3)8-12(15(11)22)10-4-5-14(17)13(6-10)16(18,19)20/h4-9H,1-3H3
InChIKeyWDVRXTMUHHKVKF-UHFFFAOYSA-N
XLogP4.85
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one (CID 12879388) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one is CC(C)c1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one?
The InChIKey is WDVRXTMUHHKVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c1-9(2)11-7-21(3)8-12(15(11)22)10-4-5-14(17)13(6-10)16(18,19)20/h4-9H,1-3H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one has a molecular weight of 329.75 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one is sourced from PubChem (CID 12879388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).