1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole

C12H9BrF4N2 — CID 82561760

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole
SMILESFc1ccc(Cn2ccnc2CC(F)(F)F)cc1Br
InChIInChI=1S/C12H9BrF4N2/c13-9-5-8(1-2-10(9)14)7-19-4-3-18-11(19)6-12(15,16)17/h1-5H,6-7H2
InChIKeyHLMKBADILKDBNU-UHFFFAOYSA-N
MW337.11 g/mol
LogP3.94
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole

1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole (PubChem CID 82561760) has the molecular formula C12H9BrF4N2 and a molecular weight of 337.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole
PubChem CID82561760
Molecular FormulaC12H9BrF4N2
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole
SMILESFc1ccc(Cn2ccnc2CC(F)(F)F)cc1Br
InChIInChI=1S/C12H9BrF4N2/c13-9-5-8(1-2-10(9)14)7-19-4-3-18-11(19)6-12(15,16)17/h1-5H,6-7H2
InChIKeyHLMKBADILKDBNU-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole (CID 82561760) is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole is Fc1ccc(Cn2ccnc2CC(F)(F)F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole?
The InChIKey is HLMKBADILKDBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2/c13-9-5-8(1-2-10(9)14)7-19-4-3-18-11(19)6-12(15,16)17/h1-5H,6-7H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole?
1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole has a molecular weight of 337.11 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole is sourced from PubChem (CID 82561760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).