1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid

C15H17ClF4N2O4 — CID 138678426

IUPAC1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClFN2O2.C2HF3O2/c14-11-2-1-10(7-12(11)15)19-8-13(18)17-5-3-9(16)4-6-17;3-2(4,5)1(6)7/h1-2,7,9H,3-6,8,16H2;(H,6,7)
InChIKeyUZMQUKMIRAHSOL-UHFFFAOYSA-N
MW400.76 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid

1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 138678426) has the molecular formula C15H17ClF4N2O4 and a molecular weight of 400.76 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid
PubChem CID138678426
Molecular FormulaC15H17ClF4N2O4
Molecular Weight400.76 g/mol
Exact Mass400.08
IUPAC Name1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClFN2O2.C2HF3O2/c14-11-2-1-10(7-12(11)15)19-8-13(18)17-5-3-9(16)4-6-17;3-2(4,5)1(6)7/h1-2,7,9H,3-6,8,16H2;(H,6,7)
InChIKeyUZMQUKMIRAHSOL-UHFFFAOYSA-N
XLogP2.44
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid (CID 138678426) is 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid is NC1CCN(C(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UZMQUKMIRAHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2.C2HF3O2/c14-11-2-1-10(7-12(11)15)19-8-13(18)17-5-3-9(16)4-6-17;3-2(4,5)1(6)7/h1-2,7,9H,3-6,8,16H2;(H,6,7).
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid?
1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 400.76 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138678426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).