(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate

C21H12F6O2 — CID 91737895

IUPAC(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(Oc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C21H12F6O2/c22-20(23,24)14-10-11-17(21(25,26)27)16(12-14)19(28)29-18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H
InChIKeyYBFZELQXHGAHLK-UHFFFAOYSA-N
MW410.31 g/mol
LogP6.61
Rot. Bonds3

About (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate

(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737895) has the molecular formula C21H12F6O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737895
Molecular FormulaC21H12F6O2
Molecular Weight410.31 g/mol
Exact Mass410.07
IUPAC Name(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(Oc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C21H12F6O2/c22-20(23,24)14-10-11-17(21(25,26)27)16(12-14)19(28)29-18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H
InChIKeyYBFZELQXHGAHLK-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 56.61
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 (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate (CID 91737895) is (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate is O=C(Oc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is YBFZELQXHGAHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O2/c22-20(23,24)14-10-11-17(21(25,26)27)16(12-14)19(28)29-18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H.
What are the key properties of (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate?
(2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 410.31 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).