1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O5 — CID 159593562

IUPAC1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCCC(c2ccc(N)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.2C2HF3O2/c1-17(2)11-15(19)18-9-3-4-13(10-18)12-5-7-14(16)8-6-12;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11,16H2,1-2H3;2*(H,6,7)
InChIKeyMKNSDBXBVYGQOY-UHFFFAOYSA-N
MW489.41 g/mol
LogP2.80
Rot. Bonds3

About 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)

1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159593562) has the molecular formula C19H25F6N3O5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID159593562
Molecular FormulaC19H25F6N3O5
Molecular Weight489.41 g/mol
Exact Mass489.17
IUPAC Name1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCCC(c2ccc(N)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.2C2HF3O2/c1-17(2)11-15(19)18-9-3-4-13(10-18)12-5-7-14(16)8-6-12;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11,16H2,1-2H3;2*(H,6,7)
InChIKeyMKNSDBXBVYGQOY-UHFFFAOYSA-N
XLogP2.80
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 159593562) is 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCCC(c2ccc(N)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKNSDBXBVYGQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.2C2HF3O2/c1-17(2)11-15(19)18-9-3-4-13(10-18)12-5-7-14(16)8-6-12;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11,16H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 489.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159593562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).