1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane

C13H14BrF3N2 — CID 144882968

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane
SMILESCC.Cc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8BrF3N2.C2H6/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10;1-2/h2-6H,1H3;1-2H3
InChIKeyUIBZWGXWHAGAPG-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.99
Rot. Bonds1

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane

1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane (PubChem CID 144882968) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane
PubChem CID144882968
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane
SMILESCC.Cc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8BrF3N2.C2H6/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10;1-2/h2-6H,1H3;1-2H3
InChIKeyUIBZWGXWHAGAPG-UHFFFAOYSA-N
XLogP4.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane (CID 144882968) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane is CC.Cc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane?
The InChIKey is UIBZWGXWHAGAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2.C2H6/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10;1-2/h2-6H,1H3;1-2H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane?
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane has a molecular weight of 335.17 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane is sourced from PubChem (CID 144882968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).