2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C21H16F3NO3 — CID 122622683

IUPAC2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESNc1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11H,12,25H2,(H,26,27)
InChIKeySLRCBGQDLKWEAK-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.23
Rot. Bonds5

About 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122622683) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID122622683
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESNc1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11H,12,25H2,(H,26,27)
InChIKeySLRCBGQDLKWEAK-UHFFFAOYSA-N
XLogP5.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122622683) is 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is Nc1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is SLRCBGQDLKWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-19(25)18(10-13)20(26)27/h1-11H,12,25H2,(H,26,27).
What are the key properties of 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 387.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122622683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).