1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C21H33F3N2O2 — CID 44536500

IUPAC1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2.C2HF3O2/c1-3-4-5-6-13-21-14-11-19(12-15-21)20-16-18-9-7-17(2)8-10-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-16H2,1-2H3;(H,6,7)
InChIKeySOGWRPSDKCEDHG-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.76
Rot. Bonds8

About 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536500) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536500
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
IUPAC Name1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2.C2HF3O2/c1-3-4-5-6-13-21-14-11-19(12-15-21)20-16-18-9-7-17(2)8-10-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-16H2,1-2H3;(H,6,7)
InChIKeySOGWRPSDKCEDHG-UHFFFAOYSA-N
XLogP4.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.76
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-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536500) is 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SOGWRPSDKCEDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2.C2HF3O2/c1-3-4-5-6-13-21-14-11-19(12-15-21)20-16-18-9-7-17(2)8-10-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-16H2,1-2H3;(H,6,7).
What are the key properties of 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 402.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).