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

C21H15F4NO2 — CID 171352532

IUPAC2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1F
InChIInChI=1S/C21H15F4NO2/c22-19-17(20(27)28)2-1-3-18(19)26-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyYRMBWFCNESIRCV-UHFFFAOYSA-N
MW389.35 g/mol
LogP5.82
Rot. Bonds5

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

2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (PubChem CID 171352532) has the molecular formula C21H15F4NO2 and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
PubChem CID171352532
Molecular FormulaC21H15F4NO2
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1F
InChIInChI=1S/C21H15F4NO2/c22-19-17(20(27)28)2-1-3-18(19)26-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)
InChIKeyYRMBWFCNESIRCV-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 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid (CID 171352532) is 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1F.
What is the InChIKey of 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
The InChIKey is YRMBWFCNESIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO2/c22-19-17(20(27)28)2-1-3-18(19)26-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(23,24)25/h1-11,26H,12H2,(H,27,28).
What are the key properties of 2-fluoro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid?
2-fluoro-3-[[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-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 171352532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).