2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid

C10H6F4N2O2 — CID 70654387

IUPAC2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid
SMILESCCC(C#N)(C(=O)O)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H6F4N2O2/c1-2-10(3-15,9(17)18)4-5(11)7(13)16-8(14)6(4)12/h2H2,1H3,(H,17,18)
InChIKeyBWFJIQITJQFQNW-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.89
Rot. Bonds3

About 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid

2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid (PubChem CID 70654387) has the molecular formula C10H6F4N2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid.

Molecular Properties

Compound Name2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid
PubChem CID70654387
Molecular FormulaC10H6F4N2O2
Molecular Weight262.16 g/mol
Exact Mass262.04
IUPAC Name2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid
SMILESCCC(C#N)(C(=O)O)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H6F4N2O2/c1-2-10(3-15,9(17)18)4-5(11)7(13)16-8(14)6(4)12/h2H2,1H3,(H,17,18)
InChIKeyBWFJIQITJQFQNW-UHFFFAOYSA-N
XLogP1.89
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid?
The IUPAC name of 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid (CID 70654387) is 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid.
What is the SMILES notation for 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid?
The canonical SMILES for 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid is CCC(C#N)(C(=O)O)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid?
The InChIKey is BWFJIQITJQFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N2O2/c1-2-10(3-15,9(17)18)4-5(11)7(13)16-8(14)6(4)12/h2H2,1H3,(H,17,18).
What are the key properties of 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid?
2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid has a molecular weight of 262.16 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(2,3,5,6-tetrafluoro-4-pyridinyl)butanoic acid is sourced from PubChem (CID 70654387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).