methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C12H10F2N2O2 — CID 54965673

IUPACmethyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(F)c2)[nH]c1C
InChIInChI=1S/C12H10F2N2O2/c1-6-10(12(17)18-2)16-11(15-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16)
InChIKeyHKNDIYFEYYDZTA-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.45
Rot. Bonds2

About methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 54965673) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID54965673
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(F)c2)[nH]c1C
InChIInChI=1S/C12H10F2N2O2/c1-6-10(12(17)18-2)16-11(15-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16)
InChIKeyHKNDIYFEYYDZTA-UHFFFAOYSA-N
XLogP2.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 62532949
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
methyl 2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445134
methyl 2-(2-ethylphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 64693085
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
propan-2-yl 2-(2,5-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 63793944
methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 122476403
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
(2-fluoro-4-methylphenyl)methyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
CID 166392306
guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 87728562

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 54965673) is methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is COC(=O)c1nc(-c2ccc(F)c(F)c2)[nH]c1C.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is HKNDIYFEYYDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-6-10(12(17)18-2)16-11(15-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 252.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 54965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).