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

C21H32F3N3O4 — CID 44535805

IUPAC1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-2-3-4-5-11-21-12-9-17(10-13-21)15-20-16-18-7-6-8-19(14-18)22(23)24;3-2(4,5)1(6)7/h6-8,14,17,20H,2-5,9-13,15-16H2,1H3;(H,6,7)
InChIKeyKBBCNVLLNKDLCB-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.61
Rot. Bonds10

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

1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535805) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44535805
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-2-3-4-5-11-21-12-9-17(10-13-21)15-20-16-18-7-6-8-19(14-18)22(23)24;3-2(4,5)1(6)7/h6-8,14,17,20H,2-5,9-13,15-16H2,1H3;(H,6,7)
InChIKeyKBBCNVLLNKDLCB-UHFFFAOYSA-N
XLogP4.61
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44535805) is 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KBBCNVLLNKDLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.C2HF3O2/c1-2-3-4-5-11-21-12-9-17(10-13-21)15-20-16-18-7-6-8-19(14-18)22(23)24;3-2(4,5)1(6)7/h6-8,14,17,20H,2-5,9-13,15-16H2,1H3;(H,6,7).
What are the key properties of 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexylpiperidin-4-yl)-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).