methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate

C13H10F4N2O3 — CID 170973151

IUPACmethyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2ncc(C(F)(F)F)[nH]2)c(OC)c1
InChIInChI=1S/C13H10F4N2O3/c1-21-8-4-6(12(20)22-2)3-7(14)10(8)11-18-5-9(19-11)13(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyYHNMDBSTVMIDPK-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.03
Rot. Bonds3

About methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate

methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate (PubChem CID 170973151) has the molecular formula C13H10F4N2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate
PubChem CID170973151
Molecular FormulaC13H10F4N2O3
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Namemethyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2ncc(C(F)(F)F)[nH]2)c(OC)c1
InChIInChI=1S/C13H10F4N2O3/c1-21-8-4-6(12(20)22-2)3-7(14)10(8)11-18-5-9(19-11)13(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyYHNMDBSTVMIDPK-UHFFFAOYSA-N
XLogP3.03
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine-3-carboxylate
CID 122554513
methyl 5-fluoro-6-isocyanopyridine-3-carboxylate
CID 171417527
methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
CID 102970456
methyl 2-(4-fluoro-3-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 114016258
methyl 7-(trifluoromethyl)-1H-indazole-5-carboxylate
CID 67491553
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
3-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzonitrile
CID 165135117
methyl 3-fluoro-8-methoxycinnoline-6-carboxylate
CID 156872839
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-(5-methoxy-6-oxo-1H-pyrimidin-2-yl)benzoate
CID 165456086
ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate
CID 144575126

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate?
The IUPAC name of methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate (CID 170973151) is methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate is COC(=O)c1cc(F)c(-c2ncc(C(F)(F)F)[nH]2)c(OC)c1.
What is the InChIKey of methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate?
The InChIKey is YHNMDBSTVMIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O3/c1-21-8-4-6(12(20)22-2)3-7(14)10(8)11-18-5-9(19-11)13(15,16)17/h3-5H,1-2H3,(H,18,19).
What are the key properties of methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate?
methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate has a molecular weight of 318.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-methoxy-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 170973151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).