N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid

C21H32ClF3N2O2 — CID 44536522

IUPACN-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(CNCc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31ClN2.C2HF3O2/c1-2-3-4-5-11-22-12-9-17(10-13-22)15-21-16-18-7-6-8-19(20)14-18;3-2(4,5)1(6)7/h6-8,14,17,21H,2-5,9-13,15-16H2,1H3;(H,6,7)
InChIKeyZITZUNBIPPLYOV-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.36
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid

N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536522) has the molecular formula C21H32ClF3N2O2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44536522
Molecular FormulaC21H32ClF3N2O2
Molecular Weight436.95 g/mol
Exact Mass436.21
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(CNCc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31ClN2.C2HF3O2/c1-2-3-4-5-11-22-12-9-17(10-13-22)15-21-16-18-7-6-8-19(20)14-18;3-2(4,5)1(6)7/h6-8,14,17,21H,2-5,9-13,15-16H2,1H3;(H,6,7)
InChIKeyZITZUNBIPPLYOV-UHFFFAOYSA-N
XLogP5.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.36
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-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid (CID 44536522) is N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(CNCc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZITZUNBIPPLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2.C2HF3O2/c1-2-3-4-5-11-22-12-9-17(10-13-22)15-21-16-18-7-6-8-19(20)14-18;3-2(4,5)1(6)7/h6-8,14,17,21H,2-5,9-13,15-16H2,1H3;(H,6,7).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 436.95 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).