(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate

C19H12F3NO2 — CID 86072277

IUPAC(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3NO2/c20-19(21,22)14-10-8-13(9-11-14)18(24)25-17-7-2-1-5-15(17)16-6-3-4-12-23-16/h1-12H
InChIKeyDKFGHOYSGNNPOB-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.99
Rot. Bonds3

About (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate

(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate (PubChem CID 86072277) has the molecular formula C19H12F3NO2 and a molecular weight of 343.30 g/mol. Its IUPAC name is (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate
PubChem CID86072277
Molecular FormulaC19H12F3NO2
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3NO2/c20-19(21,22)14-10-8-13(9-11-14)18(24)25-17-7-2-1-5-15(17)16-6-3-4-12-23-16/h1-12H
InChIKeyDKFGHOYSGNNPOB-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate (CID 86072277) is (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate is O=C(Oc1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate?
The InChIKey is DKFGHOYSGNNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO2/c20-19(21,22)14-10-8-13(9-11-14)18(24)25-17-7-2-1-5-15(17)16-6-3-4-12-23-16/h1-12H.
What are the key properties of (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate?
(2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate has a molecular weight of 343.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylphenyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 86072277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).