methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate

C14H12F4N2O3 — CID 172586392

IUPACmethyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1OC
InChIInChI=1S/C14H12F4N2O3/c1-20-6-9(14(16,17)18)19-12(20)7-4-5-8(13(21)23-3)11(22-2)10(7)15/h4-6H,1-3H3
InChIKeyQDHZSVIFMUPFFI-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.04
Rot. Bonds3

About methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate

methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate (PubChem CID 172586392) has the molecular formula C14H12F4N2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
PubChem CID172586392
Molecular FormulaC14H12F4N2O3
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Namemethyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1OC
InChIInChI=1S/C14H12F4N2O3/c1-20-6-9(14(16,17)18)19-12(20)7-4-5-8(13(21)23-3)11(22-2)10(7)15/h4-6H,1-3H3
InChIKeyQDHZSVIFMUPFFI-UHFFFAOYSA-N
XLogP3.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172585882
methyl 5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
CID 177269219
methyl 5-fluoro-6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine-3-carboxylate
CID 172586617
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
2-(4-bromo-2-fluorophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 168800104
3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde
CID 170707674
[3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 170707373
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate
CID 170973105
methyl 3-hydroxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 162378399
[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 129139635

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The IUPAC name of methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate (CID 172586392) is methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(F)c1OC.
What is the InChIKey of methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The InChIKey is QDHZSVIFMUPFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O3/c1-20-6-9(14(16,17)18)19-12(20)7-4-5-8(13(21)23-3)11(22-2)10(7)15/h4-6H,1-3H3.
What are the key properties of methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate has a molecular weight of 332.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate is sourced from PubChem (CID 172586392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).