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

C21H16F3NO2 — CID 171342085

IUPAC3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H16F3NO2/c22-21(23,24)18-10-8-16(9-11-18)15-6-4-14(5-7-15)13-25-19-3-1-2-17(12-19)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyOKMVKVJVLGFTMO-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.68
Rot. Bonds5

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

3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (PubChem CID 171342085) has the molecular formula C21H16F3NO2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
PubChem CID171342085
Molecular FormulaC21H16F3NO2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H16F3NO2/c22-21(23,24)18-10-8-16(9-11-18)15-6-4-14(5-7-15)13-25-19-3-1-2-17(12-19)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyOKMVKVJVLGFTMO-UHFFFAOYSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (CID 171342085) is 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The InChIKey is OKMVKVJVLGFTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2/c22-21(23,24)18-10-8-16(9-11-18)15-6-4-14(5-7-15)13-25-19-3-1-2-17(12-19)20(26)27/h1-12,25H,13H2,(H,26,27).
What are the key properties of 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid has a molecular weight of 371.36 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171342085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).