4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C15H15BrF3NO2 — CID 174559804

IUPAC4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CCBr
InChIInChI=1S/C15H15BrF3NO2/c1-9(2)14-11(7-8-16)13(20-22-14)10-5-3-4-6-12(10)21-15(17,18)19/h3-6,9H,7-8H2,1-2H3
InChIKeyRNLUTNIJBQLDKW-UHFFFAOYSA-N
MW378.19 g/mol
LogP5.30
Rot. Bonds5

About 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 174559804) has the molecular formula C15H15BrF3NO2 and a molecular weight of 378.19 g/mol. Its IUPAC name is 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID174559804
Molecular FormulaC15H15BrF3NO2
Molecular Weight378.19 g/mol
Exact Mass377.02
IUPAC Name4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CCBr
InChIInChI=1S/C15H15BrF3NO2/c1-9(2)14-11(7-8-16)13(20-22-14)10-5-3-4-6-12(10)21-15(17,18)19/h3-6,9H,7-8H2,1-2H3
InChIKeyRNLUTNIJBQLDKW-UHFFFAOYSA-N
XLogP5.30
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.19
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 141180512
4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
CID 25204835
[5-propyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanol
CID 68722614
1-[3-[2-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512589
4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601944
4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 10347625
3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 69211134
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
5-cyclopropyl-4-[(3,3-difluoro-1-methoxypiperidin-4-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152077
5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 130282303
5-chloro-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 54883856
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 174559804) is 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CCBr.
What is the InChIKey of 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is RNLUTNIJBQLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO2/c1-9(2)14-11(7-8-16)13(20-22-14)10-5-3-4-6-12(10)21-15(17,18)19/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 378.19 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 174559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).