1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one

C13H11BrF3NO3 — CID 155413234

IUPAC1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one
SMILESCC(=O)COC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C13H11BrF3NO3/c1-8(19)7-20-12(13(15,16)17)6-11(18-21-12)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3
InChIKeyPDOPTGZLAUOWKZ-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.44
Rot. Bonds4

About 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one

1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one (PubChem CID 155413234) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one
PubChem CID155413234
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one
SMILESCC(=O)COC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C13H11BrF3NO3/c1-8(19)7-20-12(13(15,16)17)6-11(18-21-12)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3
InChIKeyPDOPTGZLAUOWKZ-UHFFFAOYSA-N
XLogP3.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one?
The IUPAC name of 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one (CID 155413234) is 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one?
The canonical SMILES for 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one is CC(=O)COC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one?
The InChIKey is PDOPTGZLAUOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-8(19)7-20-12(13(15,16)17)6-11(18-21-12)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one?
1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one has a molecular weight of 366.13 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]oxy]propan-2-one is sourced from PubChem (CID 155413234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).