4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one

C18H24F3NO2 — CID 23723355

IUPAC4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)11-8-16(24)22-12-4-9-17(13-22,14-23)10-7-15-5-2-1-3-6-15/h1-3,5-6,23H,4,7-14H2
InChIKeyQOHBSJICGCLPPJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.56
Rot. Bonds6

About 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one (PubChem CID 23723355) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one
PubChem CID23723355
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)11-8-16(24)22-12-4-9-17(13-22,14-23)10-7-15-5-2-1-3-6-15/h1-3,5-6,23H,4,7-14H2
InChIKeyQOHBSJICGCLPPJ-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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Related Compounds

[1-(3-Butenoyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol
CID 23724064
Methyl 4-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 16192216
{1-[(1-Methylcyclopropyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 23723853
{3-(2-Methylbenzyl)-1-[(2,3,6-trifluorophenyl)acetyl]piperidin-3-yl}methanol
CID 23723988
1-{3-[3-Benzyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone
CID 24790770
[1-But-2-ynoyl-4-(2-phenylethyl)piperidin-4-yl]methanol
CID 16192051
[1-[(Methylthio)acetyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol
CID 23723205
[1-[3-(Methylthio)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol
CID 23723298
[3-(2-Methylbenzyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methanol
CID 23723342
Methyl 4-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 23723569
{3-(2,4-Difluorobenzyl)-1-[(3-fluorophenyl)acetyl]piperidin-3-yl}methanol
CID 23723237
Methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]-5-oxopentanoate
CID 23723249

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one (CID 23723355) is 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCCC(CO)(CCc2ccccc2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one?
The InChIKey is QOHBSJICGCLPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c19-18(20,21)11-8-16(24)22-12-4-9-17(13-22,14-23)10-7-15-5-2-1-3-6-15/h1-3,5-6,23H,4,7-14H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(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-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 23723355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).