N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C20H30ClF3N2O2 — CID 44536498

IUPACN-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29ClN2.C2HF3O2/c1-2-3-4-5-12-21-13-10-18(11-14-21)20-15-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9,18,20H,2-5,10-15H2,1H3;(H,6,7)
InChIKeyVEUKGONDOJLTTG-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.11
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536498) has the molecular formula C20H30ClF3N2O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536498
Molecular FormulaC20H30ClF3N2O2
Molecular Weight422.92 g/mol
Exact Mass422.19
IUPAC NameN-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29ClN2.C2HF3O2/c1-2-3-4-5-12-21-13-10-18(11-14-21)20-15-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9,18,20H,2-5,10-15H2,1H3;(H,6,7)
InChIKeyVEUKGONDOJLTTG-UHFFFAOYSA-N
XLogP5.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.11
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 N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536498) is N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VEUKGONDOJLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2.C2HF3O2/c1-2-3-4-5-12-21-13-10-18(11-14-21)20-15-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9,18,20H,2-5,10-15H2,1H3;(H,6,7).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 422.92 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).