1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H18F3NO3 — CID 114680112

IUPAC1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1CN(C(=O)CCOCC(F)(F)F)CCC1O
InChIInChI=1S/C11H18F3NO3/c1-8-6-15(4-2-9(8)16)10(17)3-5-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyZMZAUYYITOGVLD-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.18
Rot. Bonds4

About 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 114680112) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID114680112
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1CN(C(=O)CCOCC(F)(F)F)CCC1O
InChIInChI=1S/C11H18F3NO3/c1-8-6-15(4-2-9(8)16)10(17)3-5-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyZMZAUYYITOGVLD-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63030408
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-propoxypropan-1-one
CID 102958903
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 106839016
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
1-[4-(ethylamino)-3-methylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205304
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 114678072
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
CID 114683823
1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103205473
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 114680112) is 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CC1CN(C(=O)CCOCC(F)(F)F)CCC1O.
What is the InChIKey of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is ZMZAUYYITOGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-8-6-15(4-2-9(8)16)10(17)3-5-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 269.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 114680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).