1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C24H33F3N2O2 — CID 44536496

IUPAC1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2.C2HF3O2/c1-2-3-4-7-15-24-16-13-21(14-17-24)23-18-20-11-8-10-19-9-5-6-12-22(19)20;3-2(4,5)1(6)7/h5-6,8-12,21,23H,2-4,7,13-18H2,1H3;(H,6,7)
InChIKeySUMJGCCLHSHRQY-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.61
Rot. Bonds8

About 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536496) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536496
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2.C2HF3O2/c1-2-3-4-7-15-24-16-13-21(14-17-24)23-18-20-11-8-10-19-9-5-6-12-22(19)20;3-2(4,5)1(6)7/h5-6,8-12,21,23H,2-4,7,13-18H2,1H3;(H,6,7)
InChIKeySUMJGCCLHSHRQY-UHFFFAOYSA-N
XLogP5.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536496) is 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2cccc3ccccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SUMJGCCLHSHRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2.C2HF3O2/c1-2-3-4-7-15-24-16-13-21(14-17-24)23-18-20-11-8-10-19-9-5-6-12-22(19)20;3-2(4,5)1(6)7/h5-6,8-12,21,23H,2-4,7,13-18H2,1H3;(H,6,7).
What are the key properties of 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 438.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).