N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline

C23H23Cl2F4N3 — CID 134441472

About N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline

N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline (PubChem CID 134441472) has the molecular formula C23H23Cl2F4N3 and a molecular weight of 488.36 g/mol. Its IUPAC name is N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline.

Molecular Properties

• Compound Name: N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline
• PubChem CID: 134441472
• Molecular Formula: C23H23Cl2F4N3
• Molecular Weight: 488.36 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline
• SMILES: C=C(NCC(F)(F)F)c1cc(NC(=C)C2C(c3ccc(F)c(N)c3)C2(C)Cl)cc(C)c1Cl
• InChI: InChI=1S/C23H23Cl2F4N3/c1-11-7-15(9-16(21(11)24)12(2)31-10-23(27,28)29)32-13(3)19-20(22(19,4)25)14-5-6-17(26)18(30)8-14/h5-9,19-20,31-32H,2-3,10,30H2,1,4H3
• InChIKey: JPVJXXAXXQIJKH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.36
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline?

The IUPAC name of N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline (CID 134441472) is N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline.

What is the SMILES notation for N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline?

The canonical SMILES for N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline is C=C(NCC(F)(F)F)c1cc(NC(=C)C2C(c3ccc(F)c(N)c3)C2(C)Cl)cc(C)c1Cl.

What is the InChIKey of N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline?

The InChIKey is JPVJXXAXXQIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F4N3/c1-11-7-15(9-16(21(11)24)12(2)31-10-23(27,28)29)32-13(3)19-20(22(19,4)25)14-5-6-17(26)18(30)8-14/h5-9,19-20,31-32H,2-3,10,30H2,1,4H3.

What are the key properties of N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline?

N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline has a molecular weight of 488.36 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline is sourced from PubChem (CID 134441472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).