2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid

C18H26F4N4O2 — CID 68681960

IUPAC2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(N)c(N3CCC(F)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4.C2HF3O2/c1-19-8-10-20(11-9-19)14-2-3-15(18)16(12-14)21-6-4-13(17)5-7-21;3-2(4,5)1(6)7/h2-3,12-13H,4-11,18H2,1H3;(H,6,7)
InChIKeyDGDOVNQYMTZGKV-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid

2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 68681960) has the molecular formula C18H26F4N4O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID68681960
Molecular FormulaC18H26F4N4O2
Molecular Weight406.42 g/mol
Exact Mass406.20
IUPAC Name2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(N)c(N3CCC(F)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4.C2HF3O2/c1-19-8-10-20(11-9-19)14-2-3-15(18)16(12-14)21-6-4-13(17)5-7-21;3-2(4,5)1(6)7/h2-3,12-13H,4-11,18H2,1H3;(H,6,7)
InChIKeyDGDOVNQYMTZGKV-UHFFFAOYSA-N
XLogP2.59
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid (CID 68681960) is 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(N)c(N3CCC(F)CC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is DGDOVNQYMTZGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4.C2HF3O2/c1-19-8-10-20(11-9-19)14-2-3-15(18)16(12-14)21-6-4-13(17)5-7-21;3-2(4,5)1(6)7/h2-3,12-13H,4-11,18H2,1H3;(H,6,7).
What are the key properties of 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid?
2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 406.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68681960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).