2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C23H34ClF3N2O2 — CID 44535997

IUPAC2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33ClN2.C2HF3O2/c22-21-9-5-4-8-20(21)10-13-23-16-18-11-14-24(15-12-18)17-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h4-5,8-9,18-19,23H,1-3,6-7,10-17H2;(H,6,7)
InChIKeyZHNXEPKQOAKCDL-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.40
Rot. Bonds7

About 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid

2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535997) has the molecular formula C23H34ClF3N2O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44535997
Molecular FormulaC23H34ClF3N2O2
Molecular Weight462.98 g/mol
Exact Mass462.23
IUPAC Name2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33ClN2.C2HF3O2/c22-21-9-5-4-8-20(21)10-13-23-16-18-11-14-24(15-12-18)17-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h4-5,8-9,18-19,23H,1-3,6-7,10-17H2;(H,6,7)
InChIKeyZHNXEPKQOAKCDL-UHFFFAOYSA-N
XLogP5.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.40
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 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44535997) is 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is Clc1ccccc1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZHNXEPKQOAKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2.C2HF3O2/c22-21-9-5-4-8-20(21)10-13-23-16-18-11-14-24(15-12-18)17-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h4-5,8-9,18-19,23H,1-3,6-7,10-17H2;(H,6,7).
What are the key properties of 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 462.98 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).