[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate

C11H12F3NO2 — CID 132991784

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO2/c1-10(2,3)9(16)17-7-4-5-8(15-6-7)11(12,13)14/h4-6H,1-3H3
InChIKeyMBWZXWYCEZLLJU-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.05
Rot. Bonds1

About [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate

[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 132991784) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID132991784
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO2/c1-10(2,3)9(16)17-7-4-5-8(15-6-7)11(12,13)14/h4-6H,1-3H3
InChIKeyMBWZXWYCEZLLJU-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 132991784) is [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is MBWZXWYCEZLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-10(2,3)9(16)17-7-4-5-8(15-6-7)11(12,13)14/h4-6H,1-3H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
[6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 247.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 132991784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).