1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole

C13H13F3N2 — CID 67891313

IUPAC1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
SMILESCCc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2/c1-3-10-4-11(13(14,15)16)6-12(5-10)18-7-9(2)17-8-18/h4-8H,3H2,1-2H3
InChIKeyFLHUVXSMJKDRJQ-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.76
Rot. Bonds2

About 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole

1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole (PubChem CID 67891313) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole.

Molecular Properties

Compound Name1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
PubChem CID67891313
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
SMILESCCc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2/c1-3-10-4-11(13(14,15)16)6-12(5-10)18-7-9(2)17-8-18/h4-8H,3H2,1-2H3
InChIKeyFLHUVXSMJKDRJQ-UHFFFAOYSA-N
XLogP3.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole?
The IUPAC name of 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole (CID 67891313) is 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole.
What is the SMILES notation for 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole?
The canonical SMILES for 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole is CCc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole?
The InChIKey is FLHUVXSMJKDRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-3-10-4-11(13(14,15)16)6-12(5-10)18-7-9(2)17-8-18/h4-8H,3H2,1-2H3.
What are the key properties of 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole?
1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole has a molecular weight of 254.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole is sourced from PubChem (CID 67891313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).