(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate

C21H16F3NO3 — CID 11596190

IUPAC(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCOc1ccccc1OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3/c1-27-18-11-4-5-12-19(18)28-20(26)16-9-2-3-10-17(16)25-15-8-6-7-14(13-15)21(22,23)24/h2-13,25H,1H3
InChIKeyPLXAJFRBFFKUAJ-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.68
Rot. Bonds5

About (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate

(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 11596190) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID11596190
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCOc1ccccc1OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3/c1-27-18-11-4-5-12-19(18)28-20(26)16-9-2-3-10-17(16)25-15-8-6-7-14(13-15)21(22,23)24/h2-13,25H,1H3
InChIKeyPLXAJFRBFFKUAJ-UHFFFAOYSA-N
XLogP5.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 122184062
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 127027850
N'-hydrazinyl-2-[3-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467925
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
N-(2-methoxyphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109269412
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate (CID 11596190) is (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate is COc1ccccc1OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is PLXAJFRBFFKUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-27-18-11-4-5-12-19(18)28-20(26)16-9-2-3-10-17(16)25-15-8-6-7-14(13-15)21(22,23)24/h2-13,25H,1H3.
What are the key properties of (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate?
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 387.36 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 11596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).