1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C12H20F3NO2 — CID 126670528

IUPAC1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-3-9-4-5-10(8(2)17)16(7-9)11(18)6-12(13,14)15/h8-10,17H,3-7H2,1-2H3/t8-,9?,10?/m0/s1
InChIKeyKFTKYQREYFTQJA-IDKOKCKLSA-N
MW267.29 g/mol
LogP2.34
Rot. Bonds3

About 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 126670528) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID126670528
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-3-9-4-5-10(8(2)17)16(7-9)11(18)6-12(13,14)15/h8-10,17H,3-7H2,1-2H3/t8-,9?,10?/m0/s1
InChIKeyKFTKYQREYFTQJA-IDKOKCKLSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 126670528) is 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is KFTKYQREYFTQJA-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-3-9-4-5-10(8(2)17)16(7-9)11(18)6-12(13,14)15/h8-10,17H,3-7H2,1-2H3/t8-,9?,10?/m0/s1.
What are the key properties of 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 267.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 126670528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).