ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate

C13H13FN2O2 — CID 114203638

IUPACethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C)c(F)c2)cn1
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-7-16(8-15-12)10-5-4-9(2)11(14)6-10/h4-8H,3H2,1-2H3
InChIKeyAAYYSRQZNYZYKA-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.50
Rot. Bonds3

About ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate

ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate (PubChem CID 114203638) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
PubChem CID114203638
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C)c(F)c2)cn1
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-7-16(8-15-12)10-5-4-9(2)11(14)6-10/h4-8H,3H2,1-2H3
InChIKeyAAYYSRQZNYZYKA-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
CID 88893252
CID 88893252
ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
1-(3,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 23444996
ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
CID 114203796
ethyl 1-[1-(2-methoxyethyl)pyrazol-4-yl]imidazole-4-carboxylate
CID 114203701
ethyl 1-(3,5-dichloro-2-pyridinyl)imidazole-4-carboxylate
CID 15069644
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate (CID 114203638) is ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C)c(F)c2)cn1.
What is the InChIKey of ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate?
The InChIKey is AAYYSRQZNYZYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)12-7-16(8-15-12)10-5-4-9(2)11(14)6-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate?
ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 114203638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).