5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone

C16H10BrF3N6O2 — CID 158105283

IUPAC5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone
SMILESFC(F)(F)c1noc(-c2ccc(Br)cc2)n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C9H4BrF3N2O.C7H6N4O/c10-6-3-1-5(2-4-6)7-14-8(15-16-7)9(11,12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-4H;1-6H
InChIKeyFPTGCTFJAPNYBC-UHFFFAOYSA-N
MW455.19 g/mol
LogP4.11
Rot. Bonds1

About 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone

5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone (PubChem CID 158105283) has the molecular formula C16H10BrF3N6O2 and a molecular weight of 455.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone
PubChem CID158105283
Molecular FormulaC16H10BrF3N6O2
Molecular Weight455.19 g/mol
Exact Mass454.00
IUPAC Name5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone
SMILESFC(F)(F)c1noc(-c2ccc(Br)cc2)n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C9H4BrF3N2O.C7H6N4O/c10-6-3-1-5(2-4-6)7-14-8(15-16-7)9(11,12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-4H;1-6H
InChIKeyFPTGCTFJAPNYBC-UHFFFAOYSA-N
XLogP4.11
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-fluorophenyl)-3-(1H-imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53015246
5-(3-fluorophenyl)-3-(1H-imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53015247
5-(3-fluorophenyl)-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 53015257
5-(2-fluorophenyl)-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 53015258
5-(3,4-difluorophenyl)-3-[6-(1H-imidazol-1-yl)-3-pyridyl]-1,2,4-oxadiazole
CID 53171762
3-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53193128
3-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-(2-fluorophenyl)-1,2,4-oxadiazole
CID 53193129
3-[[4-[(1-Methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 53571103
3-[(2-methyl-1H-imidazol-1-yl)methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53015255
3-[(1H-Imidazol-1-YL)methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53015244
3-[(1H-Imidazol-1-YL)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53015248
3-(1H-imidazol-1-ylmethyl)-5-phenyl-1,2,4-oxadiazole
CID 53015251

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone?
The IUPAC name of 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone (CID 158105283) is 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone.
What is the SMILES notation for 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone?
The canonical SMILES for 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone is FC(F)(F)c1noc(-c2ccc(Br)cc2)n1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone?
The InChIKey is FPTGCTFJAPNYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O.C7H6N4O/c10-6-3-1-5(2-4-6)7-14-8(15-16-7)9(11,12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-4H;1-6H.
What are the key properties of 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone?
5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone has a molecular weight of 455.19 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-oxadiazole;di(imidazol-1-yl)methanone is sourced from PubChem (CID 158105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).