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

C21H17F2NO3 — CID 155523815

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 Name3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID155523815
Molecular FormulaC21H17F2NO3
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-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
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).