1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone

C14H25F3N2O2 — CID 83992301

IUPAC1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(O)C(C)C)CC(NCC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-9(2)13(21)5-11-4-12(18-8-14(15,16)17)7-19(6-11)10(3)20/h9,11-13,18,21H,4-8H2,1-3H3
InChIKeyGMRGVSIOOWQZDQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.78
Rot. Bonds5

About 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone

1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone (PubChem CID 83992301) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
PubChem CID83992301
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(O)C(C)C)CC(NCC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-9(2)13(21)5-11-4-12(18-8-14(15,16)17)7-19(6-11)10(3)20/h9,11-13,18,21H,4-8H2,1-3H3
InChIKeyGMRGVSIOOWQZDQ-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone (CID 83992301) is 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone is CC(=O)N1CC(CC(O)C(C)C)CC(NCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The InChIKey is GMRGVSIOOWQZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-9(2)13(21)5-11-4-12(18-8-14(15,16)17)7-19(6-11)10(3)20/h9,11-13,18,21H,4-8H2,1-3H3.
What are the key properties of 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone has a molecular weight of 310.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-3-methylbutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 83992301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).