1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone

C17H23ClF3N3O — CID 143097684

IUPAC1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone
SMILESNCCCNc1c(Cl)ccc2c1CCCCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H23ClF3N3O/c18-14-6-5-12-7-11-24(16(25)17(19,20)21)10-2-1-4-13(12)15(14)23-9-3-8-22/h5-6,23H,1-4,7-11,22H2
InChIKeyFJXMPARMDHIPKE-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.37
Rot. Bonds4

About 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone

1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 143097684) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone
PubChem CID143097684
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC Name1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone
SMILESNCCCNc1c(Cl)ccc2c1CCCCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H23ClF3N3O/c18-14-6-5-12-7-11-24(16(25)17(19,20)21)10-2-1-4-13(12)15(14)23-9-3-8-22/h5-6,23H,1-4,7-11,22H2
InChIKeyFJXMPARMDHIPKE-UHFFFAOYSA-N
XLogP3.37
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.37
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 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone (CID 143097684) is 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone is NCCCNc1c(Cl)ccc2c1CCCCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is FJXMPARMDHIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N3O/c18-14-6-5-12-7-11-24(16(25)17(19,20)21)10-2-1-4-13(12)15(14)23-9-3-8-22/h5-6,23H,1-4,7-11,22H2.
What are the key properties of 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone?
1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 377.84 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).