4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one

C18H24F3NO2 — CID 23723811

IUPAC4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(CO)(CCc2ccccc2)CC1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)9-7-16(24)22-12-10-17(14-23,11-13-22)8-6-15-4-2-1-3-5-15/h1-5,23H,6-14H2
InChIKeyBAGWMYJMIRPUET-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.56
Rot. Bonds6

About 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one (PubChem CID 23723811) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one
PubChem CID23723811
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(CO)(CCc2ccccc2)CC1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)9-7-16(24)22-12-10-17(14-23,11-13-22)8-6-15-4-2-1-3-5-15/h1-5,23H,6-14H2
InChIKeyBAGWMYJMIRPUET-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one (CID 23723811) is 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(CO)(CCc2ccccc2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The InChIKey is BAGWMYJMIRPUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c19-18(20,21)9-7-16(24)22-12-10-17(14-23,11-13-22)8-6-15-4-2-1-3-5-15/h1-5,23H,6-14H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one has a molecular weight of 343.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 23723811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).