1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C21H30F6N2O2 — CID 44536502

IUPAC1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29F3N2.C2HF3O2/c1-2-3-4-5-11-24-12-9-18(10-13-24)23-15-16-7-6-8-17(14-16)19(20,21)22;3-2(4,5)1(6)7/h6-8,14,18,23H,2-5,9-13,15H2,1H3;(H,6,7)
InChIKeySIDJLMFVHIUGFH-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.47
Rot. Bonds8

About 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536502) has the molecular formula C21H30F6N2O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536502
Molecular FormulaC21H30F6N2O2
Molecular Weight456.47 g/mol
Exact Mass456.22
IUPAC Name1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29F3N2.C2HF3O2/c1-2-3-4-5-11-24-12-9-18(10-13-24)23-15-16-7-6-8-17(14-16)19(20,21)22;3-2(4,5)1(6)7/h6-8,14,18,23H,2-5,9-13,15H2,1H3;(H,6,7)
InChIKeySIDJLMFVHIUGFH-UHFFFAOYSA-N
XLogP5.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.47
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-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536502) is 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SIDJLMFVHIUGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2.C2HF3O2/c1-2-3-4-5-11-24-12-9-18(10-13-24)23-15-16-7-6-8-17(14-16)19(20,21)22;3-2(4,5)1(6)7/h6-8,14,18,23H,2-5,9-13,15H2,1H3;(H,6,7).
What are the key properties of 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).