2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol

C18H14BrF3N2O2 — CID 159941360

IUPAC2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
SMILESOC(CBr)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C18H14BrF3N2O2/c19-10-15(25)17-24-23-16(26-17)14-4-2-1-3-12(14)9-11-5-7-13(8-6-11)18(20,21)22/h1-8,15,25H,9-10H2
InChIKeyUKECWYAZQFMFGK-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.77
Rot. Bonds5

About 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol

2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol (PubChem CID 159941360) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
PubChem CID159941360
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
SMILESOC(CBr)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C18H14BrF3N2O2/c19-10-15(25)17-24-23-16(26-17)14-4-2-1-3-12(14)9-11-5-7-13(8-6-11)18(20,21)22/h1-8,15,25H,9-10H2
InChIKeyUKECWYAZQFMFGK-UHFFFAOYSA-N
XLogP4.77
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 158060427
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 157080042
2-hydroxypropanoic acid;N'-(2-hydroxypropanoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
CID 159815312
1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile
CID 162222037
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
(4-chlorophenyl)-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]methanol
CID 175726291
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2,3-dihydro-1H-tetrazole
CID 158213423
tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine
CID 157355698
2-[4-(2-benzylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 158668516

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol?
The IUPAC name of 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol (CID 159941360) is 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol.
What is the SMILES notation for 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol?
The canonical SMILES for 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol is OC(CBr)c1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol?
The InChIKey is UKECWYAZQFMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-10-15(25)17-24-23-16(26-17)14-4-2-1-3-12(14)9-11-5-7-13(8-6-11)18(20,21)22/h1-8,15,25H,9-10H2.
What are the key properties of 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol?
2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol has a molecular weight of 427.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol is sourced from PubChem (CID 159941360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).