1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H21F3N2O2 — CID 103807119

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(N)C1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-9(16)10-3-2-5-17(7-10)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyCTCUOKIFUIUEQF-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.54
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103807119) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103807119
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(N)C1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-9(16)10-3-2-5-17(7-10)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyCTCUOKIFUIUEQF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103807119) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(N)C1CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is CTCUOKIFUIUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9(16)10-3-2-5-17(7-10)11(18)4-6-19-8-12(13,14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[3-(1-aminoethyl)piperidin-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-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).