1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one

C27H22F5N3O2 — CID 158427589

About 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one

1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one (PubChem CID 158427589) has the molecular formula C27H22F5N3O2 and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
• PubChem CID: 158427589
• Molecular Formula: C27H22F5N3O2
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.16
• IUPAC Name: 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
• SMILES: O=C(CCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Cc1ccc(F)cc1F
• InChI: InChI=1S/C27H22F5N3O2/c28-21-10-9-20(25(29)16-21)15-23(36)4-2-1-3-18-5-7-19(8-6-18)26-33-17-35(34-26)22-11-13-24(14-12-22)37-27(30,31)32/h5-14,16-17H,1-4,15H2
• InChIKey: HBGBURCQCFRQOL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one?

The IUPAC name of 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one (CID 158427589) is 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one is O=C(CCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Cc1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one?

The InChIKey is HBGBURCQCFRQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O2/c28-21-10-9-20(25(29)16-21)15-23(36)4-2-1-3-18-5-7-19(8-6-18)26-33-17-35(34-26)22-11-13-24(14-12-22)37-27(30,31)32/h5-14,16-17H,1-4,15H2.

What are the key properties of 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one?

1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one has a molecular weight of 515.48 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one is sourced from PubChem (CID 158427589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).