4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine

C19H18ClF4N5 — CID 156563795

About 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine

4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine (PubChem CID 156563795) has the molecular formula C19H18ClF4N5 and a molecular weight of 427.83 g/mol. Its IUPAC name is 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine
• PubChem CID: 156563795
• Molecular Formula: C19H18ClF4N5
• Molecular Weight: 427.83 g/mol
• Exact Mass: 427.12
• IUPAC Name: 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine
• SMILES: Cc1cc(Nc2ccc(F)cc2Cl)ccc1NCC(Cn1cncn1)C(F)(F)F
• InChI: InChI=1S/C19H18ClF4N5/c1-12-6-15(28-18-4-2-14(21)7-16(18)20)3-5-17(12)26-8-13(19(22,23)24)9-29-11-25-10-27-29/h2-7,10-11,13,26,28H,8-9H2,1H3
• InChIKey: BBFZYPCRTVNDHZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.83
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine (CID 156563795) is 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine is Cc1cc(Nc2ccc(F)cc2Cl)ccc1NCC(Cn1cncn1)C(F)(F)F.

What is the InChIKey of 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine?

The InChIKey is BBFZYPCRTVNDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N5/c1-12-6-15(28-18-4-2-14(21)7-16(18)20)3-5-17(12)26-8-13(19(22,23)24)9-29-11-25-10-27-29/h2-7,10-11,13,26,28H,8-9H2,1H3.

What are the key properties of 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine?

4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine has a molecular weight of 427.83 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine is sourced from PubChem (CID 156563795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).