2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid

C21H15F4NO2 — CID 171342324

IUPAC2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1F
InChIInChI=1S/C21H15F4NO2/c22-19-10-9-17(11-18(19)20(27)28)26-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyCCFAALGSBOBPRB-UHFFFAOYSA-N
MW389.35 g/mol
LogP5.82
Rot. Bonds5

About 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid

2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (PubChem CID 171342324) has the molecular formula C21H15F4NO2 and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
PubChem CID171342324
Molecular FormulaC21H15F4NO2
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1F
InChIInChI=1S/C21H15F4NO2/c22-19-10-9-17(11-18(19)20(27)28)26-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyCCFAALGSBOBPRB-UHFFFAOYSA-N
XLogP5.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (CID 171342324) is 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The InChIKey is CCFAALGSBOBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO2/c22-19-10-9-17(11-18(19)20(27)28)26-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21(23,24)25/h1-11,26H,12H2,(H,27,28).
What are the key properties of 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid has a molecular weight of 389.35 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171342324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).