ethyl 5-fluoro-1H-imidazole-4-carboxylate

C12H14F2N4O4 — CID 158522577

IUPACethyl 5-fluoro-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1F.CCOC(=O)c1nc[nH]c1F
InChIInChI=1S/2C6H7FN2O2/c2*1-2-11-6(10)4-5(7)9-3-8-4/h2*3H,2H2,1H3,(H,8,9)
InChIKeyHMJXPMLZEGBBKV-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.45
Rot. Bonds4

About ethyl 5-fluoro-1H-imidazole-4-carboxylate

ethyl 5-fluoro-1H-imidazole-4-carboxylate (PubChem CID 158522577) has the molecular formula C12H14F2N4O4 and a molecular weight of 316.26 g/mol. Its IUPAC name is ethyl 5-fluoro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1H-imidazole-4-carboxylate
PubChem CID158522577
Molecular FormulaC12H14F2N4O4
Molecular Weight316.26 g/mol
Exact Mass316.10
IUPAC Nameethyl 5-fluoro-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1F.CCOC(=O)c1nc[nH]c1F
InChIInChI=1S/2C6H7FN2O2/c2*1-2-11-6(10)4-5(7)9-3-8-4/h2*3H,2H2,1H3,(H,8,9)
InChIKeyHMJXPMLZEGBBKV-UHFFFAOYSA-N
XLogP1.45
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 5-fluoro-1H-imidazole-4-carboxylate
CID 167225381
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
1-(5-fluoro-1H-imidazol-4-yl)ethanone
CID 89181276
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 2-amino-5-fluoropyrimidine-4-carboxylate
CID 130019307
ethyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 126751913
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-fluoro-1H-imidazole-4-carboxylate (CID 158522577) is ethyl 5-fluoro-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1H-imidazole-4-carboxylate is CCOC(=O)c1nc[nH]c1F.CCOC(=O)c1nc[nH]c1F.
What is the InChIKey of ethyl 5-fluoro-1H-imidazole-4-carboxylate?
The InChIKey is HMJXPMLZEGBBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7FN2O2/c2*1-2-11-6(10)4-5(7)9-3-8-4/h2*3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 5-fluoro-1H-imidazole-4-carboxylate?
ethyl 5-fluoro-1H-imidazole-4-carboxylate has a molecular weight of 316.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 158522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).