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

C13H10ClF3N2O2 — CID 172585882

IUPACmethyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(Cl)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-19-6-10(13(15,16)17)18-11(19)8-4-3-7(5-9(8)14)12(20)21-2/h3-6H,1-2H3
InChIKeyASPIOQWMUYEURZ-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.55
Rot. Bonds2

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

methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate (PubChem CID 172585882) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
PubChem CID172585882
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Namemethyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(Cl)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-19-6-10(13(15,16)17)18-11(19)8-4-3-7(5-9(8)14)12(20)21-2/h3-6H,1-2H3
InChIKeyASPIOQWMUYEURZ-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate (CID 172585882) is methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
The InChIKey is ASPIOQWMUYEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-19-6-10(13(15,16)17)18-11(19)8-4-3-7(5-9(8)14)12(20)21-2/h3-6H,1-2H3.
What are the key properties of methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate?
methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate has a molecular weight of 318.68 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate is sourced from PubChem (CID 172585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).