1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H21F3N2O2 — CID 124677486

IUPAC1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCOCC(F)(F)F)[C@H]1CN
InChIInChI=1S/C12H21F3N2O2/c1-9-3-2-5-17(10(9)7-16)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3/t9-,10-/m0/s1
InChIKeyFKNJSQDXORXORG-UWVGGRQHSA-N
MW282.31 g/mol
LogP1.54
Rot. Bonds5

About 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 124677486) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID124677486
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCOCC(F)(F)F)[C@H]1CN
InChIInChI=1S/C12H21F3N2O2/c1-9-3-2-5-17(10(9)7-16)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3/t9-,10-/m0/s1
InChIKeyFKNJSQDXORXORG-UWVGGRQHSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.54
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-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124696237
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 124685569
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 103874951
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
CID 124691768
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 124677486) is 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is C[C@H]1CCCN(C(=O)CCOCC(F)(F)F)[C@H]1CN.
What is the InChIKey of 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is FKNJSQDXORXORG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9-3-2-5-17(10(9)7-16)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 282.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 124677486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).