1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

C22H32F3N3O4 — CID 44533599

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2.C2HF3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2;(H,6,7)
InChIKeyVOTVAVYUTPICIE-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.61
Rot. Bonds7

About 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44533599) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44533599
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2.C2HF3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2;(H,6,7)
InChIKeyVOTVAVYUTPICIE-UHFFFAOYSA-N
XLogP4.61
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine;oxalic acid
CID 16192849
N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535746
N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535789
N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535791
1-hexyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535793
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535795
1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535797
N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535799
N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535801
N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535803
1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535805
diethyl-[(Z)-3,3,3-trifluoro-1-(4-nitrophenyl)prop-1-en-2-yl]azanium;2,2,2-trifluoroacetate
CID 176421127

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44533599) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VOTVAVYUTPICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C2HF3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2;(H,6,7).
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).