3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid

C₂₂H₁₈F₃NO₃ — CID 155516878

About 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid

3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid (PubChem CID 155516878) has the molecular formula C₂₂H₁₈F₃NO₃ and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
• PubChem CID: 155516878
• Molecular Formula: C₂₂H₁₈F₃NO₃
• Molecular Weight: 401.38 g/mol
• Exact Mass: 401.12
• IUPAC Name: 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
• SMILES: O=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C22H18F3NO3/c23-22(24,25)18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-26-19-3-1-2-17(12-19)21(27)28/h1-12,26H,13-14H2,(H,27,28)
• InChIKey: WQCKJINGGRWJPO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.38
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?

The IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid (CID 155516878) is 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid.

What is the SMILES notation for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?

The canonical SMILES for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?

The InChIKey is WQCKJINGGRWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-26-19-3-1-2-17(12-19)21(27)28/h1-12,26H,13-14H2,(H,27,28).

What are the key properties of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?

3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 155516878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155516878 — identifiers, structure, computed properties (public domain)

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