ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate

C13H9BrF3NO3 — CID 66793071

IUPACethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C13H9BrF3NO3/c1-2-20-12(19)10-9(14)11(21-18-10)7-3-5-8(6-4-7)13(15,16)17/h3-6H,2H2,1H3
InChIKeyOOJPRJUECAKBPK-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.30
Rot. Bonds3

About ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate

ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 66793071) has the molecular formula C13H9BrF3NO3 and a molecular weight of 364.12 g/mol. Its IUPAC name is ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
PubChem CID66793071
Molecular FormulaC13H9BrF3NO3
Molecular Weight364.12 g/mol
Exact Mass362.97
IUPAC Nameethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C13H9BrF3NO3/c1-2-20-12(19)10-9(14)11(21-18-10)7-3-5-8(6-4-7)13(15,16)17/h3-6H,2H2,1H3
InChIKeyOOJPRJUECAKBPK-UHFFFAOYSA-N
XLogP4.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 23137152
ethyl 4-bromo-5-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazole-3-carboxylate
CID 23005611
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
ethyl 4-bromo-5-ethyl-1,2-oxazole-3-carboxylate
CID 23006238
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 67121077
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 5-amino-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
CID 105481585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate (CID 66793071) is ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Br.
What is the InChIKey of ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is OOJPRJUECAKBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3/c1-2-20-12(19)10-9(14)11(21-18-10)7-3-5-8(6-4-7)13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate?
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 364.12 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 66793071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).