ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride

C12H13ClFN3O2 — CID 44523169

IUPACethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(-c2cccc(F)c2)nc1N.Cl
InChIInChI=1S/C12H12FN3O2.ClH/c1-2-18-12(17)9-10(14)16-11(15-9)7-4-3-5-8(13)6-7;/h3-6H,2,14H2,1H3,(H,15,16);1H
InChIKeyKAGNFJDNBNRSBO-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride

ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride (PubChem CID 44523169) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride
PubChem CID44523169
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Nameethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(-c2cccc(F)c2)nc1N.Cl
InChIInChI=1S/C12H12FN3O2.ClH/c1-2-18-12(17)9-10(14)16-11(15-9)7-4-3-5-8(13)6-7;/h3-6H,2,14H2,1H3,(H,15,16);1H
InChIKeyKAGNFJDNBNRSBO-UHFFFAOYSA-N
XLogP2.40
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride (CID 44523169) is ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride is CCOC(=O)c1[nH]c(-c2cccc(F)c2)nc1N.Cl.
What is the InChIKey of ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride?
The InChIKey is KAGNFJDNBNRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2.ClH/c1-2-18-12(17)9-10(14)16-11(15-9)7-4-3-5-8(13)6-7;/h3-6H,2,14H2,1H3,(H,15,16);1H.
What are the key properties of ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride?
ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride has a molecular weight of 285.71 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-fluorophenyl)-1H-imidazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 44523169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).