1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid

C22H23Cl2F3N2O3 — CID 69028590

About 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69028590) has the molecular formula C22H23Cl2F3N2O3 and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 69028590
• Molecular Formula: C22H23Cl2F3N2O3
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.10
• IUPAC Name: 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: NCc1cccc(C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22Cl2N2O.C2HF3O2/c21-18-5-4-14(11-19(18)22)12-20(25)24-8-6-16(7-9-24)17-3-1-2-15(10-17)13-23;3-2(4,5)1(6)7/h1-5,10-11,16H,6-9,12-13,23H2;(H,6,7)
• InChIKey: KWHBWWGOICIJIV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 69028590) is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid is NCc1cccc(C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is KWHBWWGOICIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.C2HF3O2/c21-18-5-4-14(11-19(18)22)12-20(25)24-8-6-16(7-9-24)17-3-1-2-15(10-17)13-23;3-2(4,5)1(6)7/h1-5,10-11,16H,6-9,12-13,23H2;(H,6,7).

What are the key properties of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid?

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 491.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69028590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).