N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid

C23H33Cl2F3N2O2 — CID 44536001

IUPACN-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Cl)c1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32Cl2N2.C2HF3O2/c22-20-7-4-8-21(23)19(20)9-12-24-15-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,17-18,24H,1-3,5-6,9-16H2;(H,6,7)
InChIKeyGKXFHSBPRHRZRJ-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.05
Rot. Bonds7

About N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid

N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536001) has the molecular formula C23H33Cl2F3N2O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44536001
Molecular FormulaC23H33Cl2F3N2O2
Molecular Weight497.43 g/mol
Exact Mass496.19
IUPAC NameN-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Cl)c1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32Cl2N2.C2HF3O2/c22-20-7-4-8-21(23)19(20)9-12-24-15-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,17-18,24H,1-3,5-6,9-16H2;(H,6,7)
InChIKeyGKXFHSBPRHRZRJ-UHFFFAOYSA-N
XLogP6.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.05
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-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid (CID 44536001) is N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid is Clc1cccc(Cl)c1CCNCC1CCN(CC2CCCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GKXFHSBPRHRZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2.C2HF3O2/c22-20-7-4-8-21(23)19(20)9-12-24-15-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,17-18,24H,1-3,5-6,9-16H2;(H,6,7).
What are the key properties of N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid?
N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 497.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).