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

C21H15F4NO2 — CID 171344397

IUPAC3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F4NO2/c22-16-9-15(20(27)28)10-17(11-16)26-12-13-5-7-14(8-6-13)18-3-1-2-4-19(18)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyBENFKPXNEXHVDP-UHFFFAOYSA-N
MW389.35 g/mol
LogP5.82
Rot. Bonds5

About 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid

3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (PubChem CID 171344397) has the molecular formula C21H15F4NO2 and a molecular weight of 389.35 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
PubChem CID171344397
Molecular FormulaC21H15F4NO2
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F4NO2/c22-16-9-15(20(27)28)10-17(11-16)26-12-13-5-7-14(8-6-13)18-3-1-2-4-19(18)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyBENFKPXNEXHVDP-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (CID 171344397) is 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The InChIKey is BENFKPXNEXHVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO2/c22-16-9-15(20(27)28)10-17(11-16)26-12-13-5-7-14(8-6-13)18-3-1-2-4-19(18)21(23,24)25/h1-11,26H,12H2,(H,27,28).
What are the key properties of 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
3-fluoro-5-[[4-[2-(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 3-fluoro-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171344397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).