methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate

C12H13FN2O2 — CID 146037717

IUPACmethyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate
SMILESCOC(=O)N1C=CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H13FN2O2/c1-17-12(16)15-7-6-14(9-15)8-10-2-4-11(13)5-3-10/h2-7H,8-9H2,1H3
InChIKeyMLSAKYIJPZLMFX-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.14
Rot. Bonds2

About methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate (PubChem CID 146037717) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate
PubChem CID146037717
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate
SMILESCOC(=O)N1C=CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H13FN2O2/c1-17-12(16)15-7-6-14(9-15)8-10-2-4-11(13)5-3-10/h2-7H,8-9H2,1H3
InChIKeyMLSAKYIJPZLMFX-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate (CID 146037717) is methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate is COC(=O)N1C=CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate?
The InChIKey is MLSAKYIJPZLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-17-12(16)15-7-6-14(9-15)8-10-2-4-11(13)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate has a molecular weight of 236.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-2H-imidazole-1-carboxylate is sourced from PubChem (CID 146037717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).