2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

C19H30F9N3O6 — CID 158045490

IUPAC2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(N2CCC(CCN)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27N3.3C2HF3O2/c1-15-8-5-13(6-9-15)16-10-3-12(2-7-14)4-11-16;3*3-2(4,5)1(6)7/h12-13H,2-11,14H2,1H3;3*(H,6,7)
InChIKeyFIVXRGDVNWHKQI-UHFFFAOYSA-N
MW567.45 g/mol
LogP3.04
Rot. Bonds3

About 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158045490) has the molecular formula C19H30F9N3O6 and a molecular weight of 567.45 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID158045490
Molecular FormulaC19H30F9N3O6
Molecular Weight567.45 g/mol
Exact Mass567.20
IUPAC Name2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(N2CCC(CCN)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27N3.3C2HF3O2/c1-15-8-5-13(6-9-15)16-10-3-12(2-7-14)4-11-16;3*3-2(4,5)1(6)7/h12-13H,2-11,14H2,1H3;3*(H,6,7)
InChIKeyFIVXRGDVNWHKQI-UHFFFAOYSA-N
XLogP3.04
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.45
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 158045490) is 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN1CCC(N2CCC(CCN)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FIVXRGDVNWHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.3C2HF3O2/c1-15-8-5-13(6-9-15)16-10-3-12(2-7-14)4-11-16;3*3-2(4,5)1(6)7/h12-13H,2-11,14H2,1H3;3*(H,6,7).
What are the key properties of 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 567.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158045490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).