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

C21H18FNO2 — CID 171343092

IUPAC3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid
SMILESCc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H18FNO2/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)13-23-20-11-18(21(24)25)10-19(22)12-20/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyFFOVVEBCODJICS-UHFFFAOYSA-N
MW335.38 g/mol
LogP5.11
Rot. Bonds5

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

3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid (PubChem CID 171343092) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid
PubChem CID171343092
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid
SMILESCc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H18FNO2/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)13-23-20-11-18(21(24)25)10-19(22)12-20/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyFFOVVEBCODJICS-UHFFFAOYSA-N
XLogP5.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 55.11
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-methylphenyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid (CID 171343092) is 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid is Cc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid?
The InChIKey is FFOVVEBCODJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)13-23-20-11-18(21(24)25)10-19(22)12-20/h2-12,23H,13H2,1H3,(H,24,25).
What are the key properties of 3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid?
3-fluoro-5-[[4-(4-methylphenyl)phenyl]methylamino]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 5.11, 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-methylphenyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171343092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).