3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid

C8H10F2N2O2 — CID 165464039

IUPAC3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid
SMILESCc1ncn(CC(F)(F)C(=O)O)c1C
InChIInChI=1S/C8H10F2N2O2/c1-5-6(2)12(4-11-5)3-8(9,10)7(13)14/h4H,3H2,1-2H3,(H,13,14)
InChIKeyCEOMMCMNVGBALO-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.22
Rot. Bonds3

About 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid

3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid (PubChem CID 165464039) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid
PubChem CID165464039
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid
SMILESCc1ncn(CC(F)(F)C(=O)O)c1C
InChIInChI=1S/C8H10F2N2O2/c1-5-6(2)12(4-11-5)3-8(9,10)7(13)14/h4H,3H2,1-2H3,(H,13,14)
InChIKeyCEOMMCMNVGBALO-UHFFFAOYSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid (CID 165464039) is 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid is Cc1ncn(CC(F)(F)C(=O)O)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid?
The InChIKey is CEOMMCMNVGBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-5-6(2)12(4-11-5)3-8(9,10)7(13)14/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid?
3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 165464039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).