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

C11H8BrF3N2 — CID 59431283

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole
SMILESCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8BrF3N2/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10/h2-6H,1H3
InChIKeyONGPRXCWXLNKFE-UHFFFAOYSA-N
MW305.10 g/mol
LogP3.96
Rot. Bonds1

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

1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole (PubChem CID 59431283) has the molecular formula C11H8BrF3N2 and a molecular weight of 305.10 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole
PubChem CID59431283
Molecular FormulaC11H8BrF3N2
Molecular Weight305.10 g/mol
Exact Mass303.98
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole
SMILESCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8BrF3N2/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10/h2-6H,1H3
InChIKeyONGPRXCWXLNKFE-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 53.96
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?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole (CID 59431283) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole is Cc1cn(-c2cc(Br)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole?
The InChIKey is ONGPRXCWXLNKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2/c1-7-5-17(6-16-7)10-3-8(11(13,14)15)2-9(12)4-10/h2-6H,1H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole?
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole has a molecular weight of 305.10 g/mol, XLogP of 3.96, 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 is sourced from PubChem (CID 59431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).