(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate

C20H12F4O2 — CID 91731558

IUPAC(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H12F4O2/c21-18-12-15(8-11-17(18)20(22,23)24)19(25)26-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H
InChIKeyAFZSPWLCQLHGQO-UHFFFAOYSA-N
MW360.31 g/mol
LogP5.73
Rot. Bonds3

About (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate

(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 91731558) has the molecular formula C20H12F4O2 and a molecular weight of 360.31 g/mol. Its IUPAC name is (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate
PubChem CID91731558
Molecular FormulaC20H12F4O2
Molecular Weight360.31 g/mol
Exact Mass360.08
IUPAC Name(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H12F4O2/c21-18-12-15(8-11-17(18)20(22,23)24)19(25)26-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H
InChIKeyAFZSPWLCQLHGQO-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate (CID 91731558) is (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is AFZSPWLCQLHGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4O2/c21-18-12-15(8-11-17(18)20(22,23)24)19(25)26-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H.
What are the key properties of (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
(4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 360.31 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).