3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid

Name: 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₇F₂NO₃ — CID 155523815

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid

SMILESO=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1

InChIInChI=1S/C21H17F2NO3/c22-17-5-1-15(2-6-17)13-27-20-7-3-14(4-8-20)12-24-19-10-16(21(25)26)9-18(23)11-19/h1-11,24H,12-13H2,(H,25,26)

InChIKeyNPUGEEUFWHZEFU-UHFFFAOYSA-N

MW369.37 g/mol

LogP4.85

Rot. Bonds7

About 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid

3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 155523815) has the molecular formula C₂₁H₁₇F₂NO₃ and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name	3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID	155523815
Molecular Formula	C₂₁H₁₇F₂NO₃
Molecular Weight	369.37 g/mol
Exact Mass	369.12
IUPAC Name	3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILES	O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChI	InChI=1S/C21H17F2NO3/c22-17-5-1-15(2-6-17)13-27-20-7-3-14(4-8-20)12-24-19-10-16(21(25)26)9-18(23)11-19/h1-11,24H,12-13H2,(H,25,26)
InChIKey	NPUGEEUFWHZEFU-UHFFFAOYSA-N
XLogP	4.85
TPSA	58.56 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.37
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid?

The IUPAC name of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 155523815) is 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid.

What is the SMILES notation for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid?

The canonical SMILES for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1.

What is the InChIKey of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid?

The InChIKey is NPUGEEUFWHZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3/c22-17-5-1-15(2-6-17)13-27-20-7-3-14(4-8-20)12-24-19-10-16(21(25)26)9-18(23)11-19/h1-11,24H,12-13H2,(H,25,26).

What are the key properties of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid?

3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 369.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 155523815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155523815 — identifiers, structure, computed properties (public domain)

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