2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid

C20H27F3N2O3 — CID 68509070

IUPAC2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCON1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-21-20-11-9-14(10-12-20)16-7-8-18(19)17(13-16)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h5,7-8,13-14H,2-4,6,9-12,19H2,1H3;(H,6,7)
InChIKeyHBDRPHJEILPZNR-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.60
Rot. Bonds3

About 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid

2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 68509070) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID68509070
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCON1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-21-20-11-9-14(10-12-20)16-7-8-18(19)17(13-16)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h5,7-8,13-14H,2-4,6,9-12,19H2,1H3;(H,6,7)
InChIKeyHBDRPHJEILPZNR-UHFFFAOYSA-N
XLogP4.60
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid (CID 68509070) is 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid is CON1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is HBDRPHJEILPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-21-20-11-9-14(10-12-20)16-7-8-18(19)17(13-16)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h5,7-8,13-14H,2-4,6,9-12,19H2,1H3;(H,6,7).
What are the key properties of 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68509070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).