methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate

C10H13F3N2O2 — CID 115514376

IUPACmethyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-7-14-6-8(9(16)17-2)15(7)5-3-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyKNJSZJGVLCFZKV-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.32
Rot. Bonds4

About methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate

methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate (PubChem CID 115514376) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate
PubChem CID115514376
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Namemethyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-7-14-6-8(9(16)17-2)15(7)5-3-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyKNJSZJGVLCFZKV-UHFFFAOYSA-N
XLogP2.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate (CID 115514376) is methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate is COC(=O)c1cnc(C)n1CCCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate?
The InChIKey is KNJSZJGVLCFZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-7-14-6-8(9(16)17-2)15(7)5-3-4-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate?
methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate is sourced from PubChem (CID 115514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).