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

C21H15F4NO3 — CID 171346836

IUPAC3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H15F4NO3/c22-17-9-16(20(27)28)10-18(11-17)26-12-13-1-3-14(4-2-13)15-5-7-19(8-6-15)29-21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyAPEPUESSWGOBML-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.70
Rot. Bonds6

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

3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid (PubChem CID 171346836) has the molecular formula C21H15F4NO3 and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid
PubChem CID171346836
Molecular FormulaC21H15F4NO3
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H15F4NO3/c22-17-9-16(20(27)28)10-18(11-17)26-12-13-1-3-14(4-2-13)15-5-7-19(8-6-15)29-21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyAPEPUESSWGOBML-UHFFFAOYSA-N
XLogP5.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.70
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-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid (CID 171346836) is 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid?
The InChIKey is APEPUESSWGOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO3/c22-17-9-16(20(27)28)10-18(11-17)26-12-13-1-3-14(4-2-13)15-5-7-19(8-6-15)29-21(23,24)25/h1-11,26H,12H2,(H,27,28).
What are the key properties of 3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid?
3-fluoro-5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid has a molecular weight of 405.35 g/mol, XLogP of 5.70, 6 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-(trifluoromethoxy)phenyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171346836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).