2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid

C7H9FN2O2 — CID 81297608

IUPAC2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid
SMILESCc1ncn(C(F)C(=O)O)c1C
InChIInChI=1S/C7H9FN2O2/c1-4-5(2)10(3-9-4)6(8)7(11)12/h3,6H,1-2H3,(H,11,12)
InChIKeySYKNSQBDAJEWPU-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.05
Rot. Bonds2

About 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid

2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid (PubChem CID 81297608) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid
PubChem CID81297608
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid
SMILESCc1ncn(C(F)C(=O)O)c1C
InChIInChI=1S/C7H9FN2O2/c1-4-5(2)10(3-9-4)6(8)7(11)12/h3,6H,1-2H3,(H,11,12)
InChIKeySYKNSQBDAJEWPU-UHFFFAOYSA-N
XLogP1.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid (CID 81297608) is 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid is Cc1ncn(C(F)C(=O)O)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid?
The InChIKey is SYKNSQBDAJEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-4-5(2)10(3-9-4)6(8)7(11)12/h3,6H,1-2H3,(H,11,12).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid?
2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid has a molecular weight of 172.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).