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

C18H24F3NO2 — CID 23723342

IUPAC4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C18H24F3NO2/c1-14-5-2-3-6-15(14)11-17(13-23)8-4-10-22(12-17)16(24)7-9-18(19,20)21/h2-3,5-6,23H,4,7-13H2,1H3
InChIKeyXASCNJJHDZYDCA-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.48
Rot. Bonds5

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

4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 23723342) 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-methylphenyl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one
PubChem CID23723342
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C18H24F3NO2/c1-14-5-2-3-6-15(14)11-17(13-23)8-4-10-22(12-17)16(24)7-9-18(19,20)21/h2-3,5-6,23H,4,7-13H2,1H3
InChIKeyXASCNJJHDZYDCA-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.48
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-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one (CID 23723342) is 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one is Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is XASCNJJHDZYDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-14-5-2-3-6-15(14)11-17(13-23)8-4-10-22(12-17)16(24)7-9-18(19,20)21/h2-3,5-6,23H,4,7-13H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 343.39 g/mol, XLogP of 3.48, 5 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-methylphenyl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 23723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).