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

C20H15F2NO2 — CID 171346433

IUPAC3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C20H15F2NO2/c21-17-7-5-15(6-8-17)14-3-1-13(2-4-14)12-23-19-10-16(20(24)25)9-18(22)11-19/h1-11,23H,12H2,(H,24,25)
InChIKeyCGQYDTBINCPYNL-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.94
Rot. Bonds5

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

3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid (PubChem CID 171346433) has the molecular formula C20H15F2NO2 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid
PubChem CID171346433
Molecular FormulaC20H15F2NO2
Molecular Weight339.34 g/mol
Exact Mass339.11
IUPAC Name3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C20H15F2NO2/c21-17-7-5-15(6-8-17)14-3-1-13(2-4-14)12-23-19-10-16(20(24)25)9-18(22)11-19/h1-11,23H,12H2,(H,24,25)
InChIKeyCGQYDTBINCPYNL-UHFFFAOYSA-N
XLogP4.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid (CID 171346433) is 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid?
The InChIKey is CGQYDTBINCPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO2/c21-17-7-5-15(6-8-17)14-3-1-13(2-4-14)12-23-19-10-16(20(24)25)9-18(22)11-19/h1-11,23H,12H2,(H,24,25).
What are the key properties of 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid?
3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid has a molecular weight of 339.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[4-(4-fluorophenyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171346433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).