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

C11H5F6NO2 — CID 125484198

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C11H5F6NO2/c12-10(13,14)6-1-5(8-4-20-9(19)18-8)2-7(3-6)11(15,16)17/h1-4H,(H,18,19)
InChIKeyTZTSIKVURCRGEZ-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.67
Rot. Bonds1

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

4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one (PubChem CID 125484198) has the molecular formula C11H5F6NO2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one
PubChem CID125484198
Molecular FormulaC11H5F6NO2
Molecular Weight297.15 g/mol
Exact Mass297.02
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C11H5F6NO2/c12-10(13,14)6-1-5(8-4-20-9(19)18-8)2-7(3-6)11(15,16)17/h1-4H,(H,18,19)
InChIKeyTZTSIKVURCRGEZ-UHFFFAOYSA-N
XLogP3.67
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one (CID 125484198) is 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one is O=c1[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one?
The InChIKey is TZTSIKVURCRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO2/c12-10(13,14)6-1-5(8-4-20-9(19)18-8)2-7(3-6)11(15,16)17/h1-4H,(H,18,19).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one?
4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one has a molecular weight of 297.15 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 125484198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).