2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one

C12H9F2NO2 — CID 166967241

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one
SMILESC=C1N=C(c2ccc(C(C)(F)F)cc2)OC1=O
InChIInChI=1S/C12H9F2NO2/c1-7-11(16)17-10(15-7)8-3-5-9(6-4-8)12(2,13)14/h3-6H,1H2,2H3
InChIKeyXBEDKDJXVSIKTQ-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.62
Rot. Bonds2

About 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one

2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one (PubChem CID 166967241) has the molecular formula C12H9F2NO2 and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one
PubChem CID166967241
Molecular FormulaC12H9F2NO2
Molecular Weight237.20 g/mol
Exact Mass237.06
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one
SMILESC=C1N=C(c2ccc(C(C)(F)F)cc2)OC1=O
InChIInChI=1S/C12H9F2NO2/c1-7-11(16)17-10(15-7)8-3-5-9(6-4-8)12(2,13)14/h3-6H,1H2,2H3
InChIKeyXBEDKDJXVSIKTQ-UHFFFAOYSA-N
XLogP2.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one (CID 166967241) is 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one is C=C1N=C(c2ccc(C(C)(F)F)cc2)OC1=O.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one?
The InChIKey is XBEDKDJXVSIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-7-11(16)17-10(15-7)8-3-5-9(6-4-8)12(2,13)14/h3-6H,1H2,2H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one?
2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one has a molecular weight of 237.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one is sourced from PubChem (CID 166967241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).