2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C13H21F3N2O2 — CID 129402150

IUPAC2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1CCCOC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)10-17-3-5-18(6-4-17)12(19)8-11-2-1-7-20-9-11/h11H,1-10H2/t11-/m0/s1
InChIKeyRLNKBNCQIRMIGF-NSHDSACASA-N
MW294.32 g/mol
LogP1.51
Rot. Bonds3

About 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 129402150) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID129402150
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1CCCOC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)10-17-3-5-18(6-4-17)12(19)8-11-2-1-7-20-9-11/h11H,1-10H2/t11-/m0/s1
InChIKeyRLNKBNCQIRMIGF-NSHDSACASA-N
XLogP1.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-(2-fluoroethyl)piperazin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 121021921
oxan-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129397325
3-(Oxan-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 91644806
(tetrahydro-2H-pyran-4-yl)(2-(trifluoromethyl)piperidin-1-yl)methanone
CID 92092589
3-(oxan-4-yl)-1-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 99630751
3-(oxan-4-yl)-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 99630752
2,2,2-Trifluoro-1-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]ethanone
CID 108932499
(tetrahydro-2H-pyran-4-yl)(3-(trifluoromethyl)piperidin-1-yl)methanone
CID 119103500
3-(oxan-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813236
3-(oxan-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813237
(4,4-difluoropiperidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 121184589
oxan-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129397326

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 129402150) is 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(C[C@@H]1CCCOC1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is RLNKBNCQIRMIGF-NSHDSACASA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)10-17-3-5-18(6-4-17)12(19)8-11-2-1-7-20-9-11/h11H,1-10H2/t11-/m0/s1.
What are the key properties of 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 294.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-oxan-3-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 129402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).