3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H12BrF3N2O3 — CID 177169537

IUPAC3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOC(CBr)(OC)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12BrF3N2O3/c1-20-12(7-14,21-2)9-5-3-8(4-6-9)10-18-11(22-19-10)13(15,16)17/h3-6H,7H2,1-2H3
InChIKeyNOZHHENVJUEKHH-UHFFFAOYSA-N
MW381.15 g/mol
LogP3.60
Rot. Bonds5

About 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 177169537) has the molecular formula C13H12BrF3N2O3 and a molecular weight of 381.15 g/mol. Its IUPAC name is 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID177169537
Molecular FormulaC13H12BrF3N2O3
Molecular Weight381.15 g/mol
Exact Mass380.00
IUPAC Name3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOC(CBr)(OC)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12BrF3N2O3/c1-20-12(7-14,21-2)9-5-3-8(4-6-9)10-18-11(22-19-10)13(15,16)17/h3-6H,7H2,1-2H3
InChIKeyNOZHHENVJUEKHH-UHFFFAOYSA-N
XLogP3.60
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-methoxy-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 140911369
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
2-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135281400
2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
CID 139328757
N,2-dimethyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 146270650
3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
CID 120531759
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932
methyl N-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 151854523
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 177169537) is 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COC(CBr)(OC)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NOZHHENVJUEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O3/c1-20-12(7-14,21-2)9-5-3-8(4-6-9)10-18-11(22-19-10)13(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 381.15 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 177169537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).