3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole

C12H9BrF3NO — CID 175265096

IUPAC3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFC(F)(F)c1cccc(-c2cc(CCBr)no2)c1
InChIInChI=1S/C12H9BrF3NO/c13-5-4-10-7-11(18-17-10)8-2-1-3-9(6-8)12(14,15)16/h1-3,6-7H,4-5H2
InChIKeyFROBSAQHDAUXTE-UHFFFAOYSA-N
MW320.11 g/mol
LogP4.30
Rot. Bonds3

About 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole

3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 175265096) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID175265096
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFC(F)(F)c1cccc(-c2cc(CCBr)no2)c1
InChIInChI=1S/C12H9BrF3NO/c13-5-4-10-7-11(18-17-10)8-2-1-3-9(6-8)12(14,15)16/h1-3,6-7H,4-5H2
InChIKeyFROBSAQHDAUXTE-UHFFFAOYSA-N
XLogP4.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dichlorophenyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole
CID 1484778
N'-[(5-phenyl-1,2-oxazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 97082942
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267725
4-(bromomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 67407533
2,6-dichloro-N-[5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzamide
CID 13035548
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 62394056
4-bromo-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-amine
CID 79557110
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine
CID 140508777

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole (CID 175265096) is 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole is FC(F)(F)c1cccc(-c2cc(CCBr)no2)c1.
What is the InChIKey of 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is FROBSAQHDAUXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c13-5-4-10-7-11(18-17-10)8-2-1-3-9(6-8)12(14,15)16/h1-3,6-7H,4-5H2.
What are the key properties of 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole?
3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 320.11 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 175265096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).