[2-(trifluoromethyl)-4-pyridinyl] benzoate

C13H8F3NO2 — CID 132570966

IUPAC[2-(trifluoromethyl)-4-pyridinyl] benzoate
SMILESO=C(Oc1ccnc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)11-8-10(6-7-17-11)19-12(18)9-4-2-1-3-5-9/h1-8H
InChIKeyKTBCTTJRPZLXHN-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.32
Rot. Bonds2

About [2-(trifluoromethyl)-4-pyridinyl] benzoate

[2-(trifluoromethyl)-4-pyridinyl] benzoate (PubChem CID 132570966) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is [2-(trifluoromethyl)-4-pyridinyl] benzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-4-pyridinyl] benzoate
PubChem CID132570966
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name[2-(trifluoromethyl)-4-pyridinyl] benzoate
SMILESO=C(Oc1ccnc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)11-8-10(6-7-17-11)19-12(18)9-4-2-1-3-5-9/h1-8H
InChIKeyKTBCTTJRPZLXHN-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] benzoate?
The IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] benzoate (CID 132570966) is [2-(trifluoromethyl)-4-pyridinyl] benzoate.
What is the SMILES notation for [2-(trifluoromethyl)-4-pyridinyl] benzoate?
The canonical SMILES for [2-(trifluoromethyl)-4-pyridinyl] benzoate is O=C(Oc1ccnc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-(trifluoromethyl)-4-pyridinyl] benzoate?
The InChIKey is KTBCTTJRPZLXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)11-8-10(6-7-17-11)19-12(18)9-4-2-1-3-5-9/h1-8H.
What are the key properties of [2-(trifluoromethyl)-4-pyridinyl] benzoate?
[2-(trifluoromethyl)-4-pyridinyl] benzoate has a molecular weight of 267.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-4-pyridinyl] benzoate is sourced from PubChem (CID 132570966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).