(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate

C13H8F3NO2 — CID 102529652

IUPAC(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)12(18)19-11-7-2-1-5-9(11)10-6-3-4-8-17-10/h1-8H
InChIKeyPNPHZOXJHBPQSF-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.22
Rot. Bonds2

About (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate

(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate (PubChem CID 102529652) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate
PubChem CID102529652
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)12(18)19-11-7-2-1-5-9(11)10-6-3-4-8-17-10/h1-8H
InChIKeyPNPHZOXJHBPQSF-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.22
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) 2,2,2-trifluoroacetate?
The IUPAC name of (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate (CID 102529652) is (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate is O=C(Oc1ccccc1-c1ccccn1)C(F)(F)F.
What is the InChIKey of (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is PNPHZOXJHBPQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)12(18)19-11-7-2-1-5-9(11)10-6-3-4-8-17-10/h1-8H.
What are the key properties of (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate?
(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 267.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 102529652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).