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

C13H12F3NO2 — CID 45123189

IUPAC4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)C1N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H12F3NO2/c1-7(2)10-12(18)19-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10H,1-2H3
InChIKeyLBDGIMYRJJJVIC-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.03
Rot. Bonds2

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

4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one (PubChem CID 45123189) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
PubChem CID45123189
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)C1N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H12F3NO2/c1-7(2)10-12(18)19-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10H,1-2H3
InChIKeyLBDGIMYRJJJVIC-UHFFFAOYSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one (CID 45123189) is 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one is CC(C)C1N=C(c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is LBDGIMYRJJJVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-7(2)10-12(18)19-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10H,1-2H3.
What are the key properties of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 271.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 45123189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).