2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid

C6H4FN3O2 — CID 81298042

IUPAC2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid
SMILESN#Cc1nccn1C(F)C(=O)O
InChIInChI=1S/C6H4FN3O2/c7-5(6(11)12)10-2-1-9-4(10)3-8/h1-2,5H,(H,11,12)
InChIKeyPJVQLALYNLSUNK-UHFFFAOYSA-N
MW169.12 g/mol
LogP0.31
Rot. Bonds2

About 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid

2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid (PubChem CID 81298042) has the molecular formula C6H4FN3O2 and a molecular weight of 169.12 g/mol. Its IUPAC name is 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid
PubChem CID81298042
Molecular FormulaC6H4FN3O2
Molecular Weight169.12 g/mol
Exact Mass169.03
IUPAC Name2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid
SMILESN#Cc1nccn1C(F)C(=O)O
InChIInChI=1S/C6H4FN3O2/c7-5(6(11)12)10-2-1-9-4(10)3-8/h1-2,5H,(H,11,12)
InChIKeyPJVQLALYNLSUNK-UHFFFAOYSA-N
XLogP0.31
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid (CID 81298042) is 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid is N#Cc1nccn1C(F)C(=O)O.
What is the InChIKey of 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid?
The InChIKey is PJVQLALYNLSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN3O2/c7-5(6(11)12)10-2-1-9-4(10)3-8/h1-2,5H,(H,11,12).
What are the key properties of 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid?
2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid has a molecular weight of 169.12 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).