5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

C13H11BrF3NO — CID 174698840

IUPAC5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1CCBr
InChIInChI=1S/C13H11BrF3NO/c1-8-11(6-7-14)19-12(18-8)9-2-4-10(5-3-9)13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyMVOBPEPENPPVOS-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.61
Rot. Bonds3

About 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 174698840) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID174698840
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1CCBr
InChIInChI=1S/C13H11BrF3NO/c1-8-11(6-7-14)19-12(18-8)9-2-4-10(5-3-9)13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyMVOBPEPENPPVOS-UHFFFAOYSA-N
XLogP4.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.61
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

4-(4-bromophenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 10691278
5-[[3-(chloromethyl)phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 69172323
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
5-ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 21334537
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
2-[2-methyl-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-2,3-dihydroindol-5-yl]propan-2-ol
CID 158353091
(4-methyl-2-pyridin-4-yl-1,3-oxazol-5-yl)methanamine
CID 82504549
2-methyl-2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]benzimidazol-4-yl]oxypropanoic acid
CID 143069363
4-chloro-6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole;ethane
CID 145013765
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
2-(4-methylthiadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 2814093

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole (CID 174698840) is 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CCBr.
What is the InChIKey of 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is MVOBPEPENPPVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c1-8-11(6-7-14)19-12(18-8)9-2-4-10(5-3-9)13(15,16)17/h2-5H,6-7H2,1H3.
What are the key properties of 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 334.14 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 174698840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).