pyridin-4-yl 2,2,2-trifluoroacetate

C7H4F3NO2 — CID 12624118

IUPACpyridin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccncc1)C(F)(F)F
InChIInChI=1S/C7H4F3NO2/c8-7(9,10)6(12)13-5-1-3-11-4-2-5/h1-4H
InChIKeyLVNLLVRVKUYOSV-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.55
Rot. Bonds1

About pyridin-4-yl 2,2,2-trifluoroacetate

pyridin-4-yl 2,2,2-trifluoroacetate (PubChem CID 12624118) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is pyridin-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepyridin-4-yl 2,2,2-trifluoroacetate
PubChem CID12624118
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Namepyridin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccncc1)C(F)(F)F
InChIInChI=1S/C7H4F3NO2/c8-7(9,10)6(12)13-5-1-3-11-4-2-5/h1-4H
InChIKeyLVNLLVRVKUYOSV-UHFFFAOYSA-N
XLogP1.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of pyridin-4-yl 2,2,2-trifluoroacetate (CID 12624118) is pyridin-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for pyridin-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for pyridin-4-yl 2,2,2-trifluoroacetate is O=C(Oc1ccncc1)C(F)(F)F.
What is the InChIKey of pyridin-4-yl 2,2,2-trifluoroacetate?
The InChIKey is LVNLLVRVKUYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c8-7(9,10)6(12)13-5-1-3-11-4-2-5/h1-4H.
What are the key properties of pyridin-4-yl 2,2,2-trifluoroacetate?
pyridin-4-yl 2,2,2-trifluoroacetate has a molecular weight of 191.11 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 12624118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).