2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid

C18H27F3N4O2 — CID 68682020

IUPAC2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2cc(N3CCNCC3)ccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-13-4-8-20(9-5-13)16-12-14(2-3-15(16)17)19-10-6-18-7-11-19;3-2(4,5)1(6)7/h2-3,12-13,18H,4-11,17H2,1H3;(H,6,7)
InChIKeyRYMQMWHXPXTOCV-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid

2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid (PubChem CID 68682020) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid
PubChem CID68682020
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2cc(N3CCNCC3)ccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-13-4-8-20(9-5-13)16-12-14(2-3-15(16)17)19-10-6-18-7-11-19;3-2(4,5)1(6)7/h2-3,12-13,18H,4-11,17H2,1H3;(H,6,7)
InChIKeyRYMQMWHXPXTOCV-UHFFFAOYSA-N
XLogP2.55
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.55
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 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid (CID 68682020) is 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid is CC1CCN(c2cc(N3CCNCC3)ccc2N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid?
The InChIKey is RYMQMWHXPXTOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.C2HF3O2/c1-13-4-8-20(9-5-13)16-12-14(2-3-15(16)17)19-10-6-18-7-11-19;3-2(4,5)1(6)7/h2-3,12-13,18H,4-11,17H2,1H3;(H,6,7).
What are the key properties of 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid?
2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid has a molecular weight of 388.43 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68682020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).