(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate

C20H14F3NO2 — CID 53355626

IUPAC(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate
SMILESCc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1-c1ccccn1
InChIInChI=1S/C20H14F3NO2/c1-13-6-4-10-17(18(13)16-9-2-3-11-24-16)26-19(25)14-7-5-8-15(12-14)20(21,22)23/h2-12H,1H3
InChIKeyDCAFIPUVAXPRMR-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.30
Rot. Bonds3

About (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate

(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate (PubChem CID 53355626) has the molecular formula C20H14F3NO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate
PubChem CID53355626
Molecular FormulaC20H14F3NO2
Molecular Weight357.33 g/mol
Exact Mass357.10
IUPAC Name(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate
SMILESCc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1-c1ccccn1
InChIInChI=1S/C20H14F3NO2/c1-13-6-4-10-17(18(13)16-9-2-3-11-24-16)26-19(25)14-7-5-8-15(12-14)20(21,22)23/h2-12H,1H3
InChIKeyDCAFIPUVAXPRMR-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.30
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 (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate (CID 53355626) is (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate is Cc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1-c1ccccn1.
What is the InChIKey of (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate?
The InChIKey is DCAFIPUVAXPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO2/c1-13-6-4-10-17(18(13)16-9-2-3-11-24-16)26-19(25)14-7-5-8-15(12-14)20(21,22)23/h2-12H,1H3.
What are the key properties of (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate?
(3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate has a molecular weight of 357.33 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridin-2-ylphenyl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 53355626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).