N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C21H30ClF3N2O2 — CID 44536484

IUPACN-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29ClN2.C2HF3O2/c20-18-8-4-7-17(13-18)14-21-19-9-11-22(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,21H,1-3,5-6,9-12,14-15H2;(H,6,7)
InChIKeyOSLRKFYYCQJMDP-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.11
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536484) has the molecular formula C21H30ClF3N2O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536484
Molecular FormulaC21H30ClF3N2O2
Molecular Weight434.93 g/mol
Exact Mass434.19
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29ClN2.C2HF3O2/c20-18-8-4-7-17(13-18)14-21-19-9-11-22(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,21H,1-3,5-6,9-12,14-15H2;(H,6,7)
InChIKeyOSLRKFYYCQJMDP-UHFFFAOYSA-N
XLogP5.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536484) is N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is Clc1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OSLRKFYYCQJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2.C2HF3O2/c20-18-8-4-7-17(13-18)14-21-19-9-11-22(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,21H,1-3,5-6,9-12,14-15H2;(H,6,7).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 434.93 g/mol, XLogP of 5.11, 5 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-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).