ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate

C9H13FN2O2 — CID 81297761

IUPACethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cnc(C)c1C
InChIInChI=1S/C9H13FN2O2/c1-4-14-9(13)8(10)12-5-11-6(2)7(12)3/h5,8H,4H2,1-3H3
InChIKeyYPMJGQWMKPAURA-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate

ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate (PubChem CID 81297761) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate
PubChem CID81297761
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nameethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cnc(C)c1C
InChIInChI=1S/C9H13FN2O2/c1-4-14-9(13)8(10)12-5-11-6(2)7(12)3/h5,8H,4H2,1-3H3
InChIKeyYPMJGQWMKPAURA-UHFFFAOYSA-N
XLogP1.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate (CID 81297761) is ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1cnc(C)c1C.
What is the InChIKey of ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate?
The InChIKey is YPMJGQWMKPAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-4-14-9(13)8(10)12-5-11-6(2)7(12)3/h5,8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate?
ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate has a molecular weight of 200.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethylimidazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).