(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate

C8H3F3N2O2 — CID 140706807

IUPAC(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate
SMILESN#Cc1ncccc1OC(=O)C(F)(F)F
InChIInChI=1S/C8H3F3N2O2/c9-8(10,11)7(14)15-6-2-1-3-13-5(6)4-12/h1-3H
InChIKeyLPRWRDRPPKFHHF-UHFFFAOYSA-N
MW216.12 g/mol
LogP1.42
Rot. Bonds1

About (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate

(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate (PubChem CID 140706807) has the molecular formula C8H3F3N2O2 and a molecular weight of 216.12 g/mol. Its IUPAC name is (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate
PubChem CID140706807
Molecular FormulaC8H3F3N2O2
Molecular Weight216.12 g/mol
Exact Mass216.01
IUPAC Name(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate
SMILESN#Cc1ncccc1OC(=O)C(F)(F)F
InChIInChI=1S/C8H3F3N2O2/c9-8(10,11)7(14)15-6-2-1-3-13-5(6)4-12/h1-3H
InChIKeyLPRWRDRPPKFHHF-UHFFFAOYSA-N
XLogP1.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate (CID 140706807) is (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate is N#Cc1ncccc1OC(=O)C(F)(F)F.
What is the InChIKey of (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate?
The InChIKey is LPRWRDRPPKFHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2/c9-8(10,11)7(14)15-6-2-1-3-13-5(6)4-12/h1-3H.
What are the key properties of (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate?
(2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate has a molecular weight of 216.12 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-pyridinyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140706807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).