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

C21H22Cl2F3N3O4 — CID 44535783

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C19H21Cl2N3O2.C2HF3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26;3-2(4,5)1(6)7/h1-5,10-11,16,22H,6-9,12-13H2;(H,6,7)
InChIKeyCKOXNZQRAFXORA-UHFFFAOYSA-N
MW508.32 g/mol
LogP5.29
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535783) has the molecular formula C21H22Cl2F3N3O4 and a molecular weight of 508.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44535783
Molecular FormulaC21H22Cl2F3N3O4
Molecular Weight508.32 g/mol
Exact Mass507.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C19H21Cl2N3O2.C2HF3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26;3-2(4,5)1(6)7/h1-5,10-11,16,22H,6-9,12-13H2;(H,6,7)
InChIKeyCKOXNZQRAFXORA-UHFFFAOYSA-N
XLogP5.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44535783) is 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CKOXNZQRAFXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2.C2HF3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26;3-2(4,5)1(6)7/h1-5,10-11,16,22H,6-9,12-13H2;(H,6,7).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 508.32 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).