(Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile

C18H5Cl4F9N2 — CID 139704402

About (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile

(Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile (PubChem CID 139704402) has the molecular formula C18H5Cl4F9N2 and a molecular weight of 562.05 g/mol. Its IUPAC name is (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
• PubChem CID: 139704402
• Molecular Formula: C18H5Cl4F9N2
• Molecular Weight: 562.05 g/mol
• Exact Mass: 559.91
• IUPAC Name: (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
• SMILES: N#C/C(=C(\Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(F)(F)F)c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C18H5Cl4F9N2/c19-9-1-6(16(23,24)25)2-10(20)13(9)8(5-32)15(18(29,30)31)33-14-11(21)3-7(4-12(14)22)17(26,27)28/h1-4,33H/b15-8+
• InChIKey: CADBGSFIIFQTAC-OVCLIPMQSA-N
• XLogP: 9.25
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?

The IUPAC name of (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile (CID 139704402) is (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile.

What is the SMILES notation for (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?

The canonical SMILES for (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile is N#C/C(=C(\Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(F)(F)F)c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?

The InChIKey is CADBGSFIIFQTAC-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H5Cl4F9N2/c19-9-1-6(16(23,24)25)2-10(20)13(9)8(5-32)15(18(29,30)31)33-14-11(21)3-7(4-12(14)22)17(26,27)28/h1-4,33H/b15-8+.

What are the key properties of (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile?

(Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile has a molecular weight of 562.05 g/mol, XLogP of 9.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile is sourced from PubChem (CID 139704402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).