3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H7BrF4N4O — CID 139532704

IUPAC3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Br)c1
InChIInChI=1S/C13H7BrF4N4O/c14-10-5-22(6-19-10)4-8-2-1-7(3-9(8)15)11-20-12(23-21-11)13(16,17)18/h1-3,5-6H,4H2
InChIKeyFNPTZKFQLYOUHN-UHFFFAOYSA-N
MW391.12 g/mol
LogP3.90
Rot. Bonds3

About 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532704) has the molecular formula C13H7BrF4N4O and a molecular weight of 391.12 g/mol. Its IUPAC name is 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532704
Molecular FormulaC13H7BrF4N4O
Molecular Weight391.12 g/mol
Exact Mass389.97
IUPAC Name3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Br)c1
InChIInChI=1S/C13H7BrF4N4O/c14-10-5-22(6-19-10)4-8-2-1-7(3-9(8)15)11-20-12(23-21-11)13(16,17)18/h1-3,5-6H,4H2
InChIKeyFNPTZKFQLYOUHN-UHFFFAOYSA-N
XLogP3.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.12
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532704) is 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Br)c1.
What is the InChIKey of 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is FNPTZKFQLYOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4N4O/c14-10-5-22(6-19-10)4-8-2-1-7(3-9(8)15)11-20-12(23-21-11)13(16,17)18/h1-3,5-6H,4H2.
What are the key properties of 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 391.12 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).