2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one

C18H22F3NO2 — CID 18538606

IUPAC2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3NO2/c1-12(2)16(23)15-5-3-13(4-6-15)11-14-7-9-22(10-8-14)17(24)18(19,20)21/h3-6,12,14H,7-11H2,1-2H3
InChIKeyDAHHKEAJPMELPM-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.87
Rot. Bonds4

About 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one

2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one (PubChem CID 18538606) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one
PubChem CID18538606
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3NO2/c1-12(2)16(23)15-5-3-13(4-6-15)11-14-7-9-22(10-8-14)17(24)18(19,20)21/h3-6,12,14H,7-11H2,1-2H3
InChIKeyDAHHKEAJPMELPM-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one (CID 18538606) is 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one is CC(C)C(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one?
The InChIKey is DAHHKEAJPMELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-12(2)16(23)15-5-3-13(4-6-15)11-14-7-9-22(10-8-14)17(24)18(19,20)21/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one?
2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one has a molecular weight of 341.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 18538606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).