1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine

C24H28ClFN2 — CID 123424006

About 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine

1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine (PubChem CID 123424006) has the molecular formula C24H28ClFN2 and a molecular weight of 398.95 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine
• PubChem CID: 123424006
• Molecular Formula: C24H28ClFN2
• Molecular Weight: 398.95 g/mol
• Exact Mass: 398.19
• IUPAC Name: 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine
• SMILES: CC/C(=N\C1CCC1)c1ccc2c(c1)C(C)(C)CC(c1cc(Cl)ccc1F)N2
• InChI: InChI=1S/C24H28ClFN2/c1-4-21(27-17-6-5-7-17)15-8-11-22-19(12-15)24(2,3)14-23(28-22)18-13-16(25)9-10-20(18)26/h8-13,17,23,28H,4-7,14H2,1-3H3/b27-21+
• InChIKey: LOJAQUXRSXQNFQ-SZXQPVLSSA-N
• XLogP: 7.07
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.95
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine?

The IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine (CID 123424006) is 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine.

What is the SMILES notation for 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine?

The canonical SMILES for 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine is CC/C(=N\C1CCC1)c1ccc2c(c1)C(C)(C)CC(c1cc(Cl)ccc1F)N2.

What is the InChIKey of 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine?

The InChIKey is LOJAQUXRSXQNFQ-SZXQPVLSSA-N. The full InChI is InChI=1S/C24H28ClFN2/c1-4-21(27-17-6-5-7-17)15-8-11-22-19(12-15)24(2,3)14-23(28-22)18-13-16(25)9-10-20(18)26/h8-13,17,23,28H,4-7,14H2,1-3H3/b27-21+.

What are the key properties of 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine?

1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine has a molecular weight of 398.95 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl]-N-cyclobutylpropan-1-imine is sourced from PubChem (CID 123424006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).