methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate

C16H16F4N2O2 — CID 177474278

IUPACmethyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1nc(C)c(C)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F4N2O2/c1-10-11(2)22(9-12-7-5-4-6-8-12)13(21-10)15(17,14(23)24-3)16(18,19)20/h4-8H,9H2,1-3H3
InChIKeyUMJHPNSWJVQJSZ-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate

methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate (PubChem CID 177474278) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate
PubChem CID177474278
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Namemethyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1nc(C)c(C)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F4N2O2/c1-10-11(2)22(9-12-7-5-4-6-8-12)13(21-10)15(17,14(23)24-3)16(18,19)20/h4-8H,9H2,1-3H3
InChIKeyUMJHPNSWJVQJSZ-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate (CID 177474278) is methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate is COC(=O)C(F)(c1nc(C)c(C)n1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate?
The InChIKey is UMJHPNSWJVQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c1-10-11(2)22(9-12-7-5-4-6-8-12)13(21-10)15(17,14(23)24-3)16(18,19)20/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate?
methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate has a molecular weight of 344.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 177474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).