2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C25H22F7N3O2 — CID 19749828

About 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19749828) has the molecular formula C25H22F7N3O2 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19749828
• Molecular Formula: C25H22F7N3O2
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1ccc(Cc2nc(C(F)(F)C(F)(F)C(F)(F)F)nn2C2CCCCC2)cc1
• InChI: InChI=1S/C25H22F7N3O2/c26-23(27,24(28,29)25(30,31)32)22-33-20(35(34-22)17-6-2-1-3-7-17)14-15-10-12-16(13-11-15)18-8-4-5-9-19(18)21(36)37/h4-5,8-13,17H,1-3,6-7,14H2,(H,36,37)
• InChIKey: NETXBIVQSXKHTM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19749828) is 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cc2nc(C(F)(F)C(F)(F)C(F)(F)F)nn2C2CCCCC2)cc1.

What is the InChIKey of 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is NETXBIVQSXKHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N3O2/c26-23(27,24(28,29)25(30,31)32)22-33-20(35(34-22)17-6-2-1-3-7-17)14-15-10-12-16(13-11-15)18-8-4-5-9-19(18)21(36)37/h4-5,8-13,17H,1-3,6-7,14H2,(H,36,37).

What are the key properties of 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 529.46 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19749828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).