3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one

C15H24F3NO3 — CID 99630752

IUPAC3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCC1CCOCC1)N1CCC([C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO3/c16-15(17,18)14(21)12-3-7-19(8-4-12)13(20)2-1-11-5-9-22-10-6-11/h11-12,14,21H,1-10H2/t14-/m1/s1
InChIKeyULKIQRXKLYQORG-CQSZACIVSA-N
MW323.36 g/mol
LogP2.36
Rot. Bonds4

About 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one

3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one (PubChem CID 99630752) has the molecular formula C15H24F3NO3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one
PubChem CID99630752
Molecular FormulaC15H24F3NO3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCC1CCOCC1)N1CCC([C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO3/c16-15(17,18)14(21)12-3-7-19(8-4-12)13(20)2-1-11-5-9-22-10-6-11/h11-12,14,21H,1-10H2/t14-/m1/s1
InChIKeyULKIQRXKLYQORG-CQSZACIVSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one (CID 99630752) is 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one is O=C(CCC1CCOCC1)N1CCC([C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one?
The InChIKey is ULKIQRXKLYQORG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24F3NO3/c16-15(17,18)14(21)12-3-7-19(8-4-12)13(20)2-1-11-5-9-22-10-6-11/h11-12,14,21H,1-10H2/t14-/m1/s1.
What are the key properties of 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one?
3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one has a molecular weight of 323.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99630752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).