OUBVNPUWPRGQJQ-UHFFFAOYSA-N

C₂₅H₂₁F₃N₄O — CID 66561347

About OUBVNPUWPRGQJQ-UHFFFAOYSA-N

OUBVNPUWPRGQJQ-UHFFFAOYSA-N (PubChem CID 66561347) has the molecular formula C₂₅H₂₁F₃N₄O and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: OUBVNPUWPRGQJQ-UHFFFAOYSA-N
• PubChem CID: 66561347
• Molecular Formula: C₂₅H₂₁F₃N₄O
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.17
• IUPAC Name: 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
• SMILES: Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N4O/c1-15-10-18(4-3-9-29)11-16(2)24(15)33-23-13-22(21(31)12-20(23)25(26,27)28)32-19-7-5-17(14-30)6-8-19/h5-8,10-13,32H,3-4,31H2,1-2H3
• InChIKey: OUBVNPUWPRGQJQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of OUBVNPUWPRGQJQ-UHFFFAOYSA-N?

The IUPAC name of OUBVNPUWPRGQJQ-UHFFFAOYSA-N (CID 66561347) is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.

What is the SMILES notation for OUBVNPUWPRGQJQ-UHFFFAOYSA-N?

The canonical SMILES for OUBVNPUWPRGQJQ-UHFFFAOYSA-N is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F.

What is the InChIKey of OUBVNPUWPRGQJQ-UHFFFAOYSA-N?

The InChIKey is OUBVNPUWPRGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-15-10-18(4-3-9-29)11-16(2)24(15)33-23-13-22(21(31)12-20(23)25(26,27)28)32-19-7-5-17(14-30)6-8-19/h5-8,10-13,32H,3-4,31H2,1-2H3.

What are the key properties of OUBVNPUWPRGQJQ-UHFFFAOYSA-N?

OUBVNPUWPRGQJQ-UHFFFAOYSA-N has a molecular weight of 450.46 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for OUBVNPUWPRGQJQ-UHFFFAOYSA-N is sourced from PubChem (CID 66561347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66561347 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.