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

C13H11F2NO2 — CID 166967170

IUPAC(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one
SMILESC/C=C1/N=C(c2ccc(C(C)(F)F)cc2)OC1=O
InChIInChI=1S/C13H11F2NO2/c1-3-10-12(17)18-11(16-10)8-4-6-9(7-5-8)13(2,14)15/h3-7H,1-2H3/b10-3+
InChIKeyAWMZQENUBPEESH-XCVCLJGOSA-N
MW251.23 g/mol
LogP3.01
Rot. Bonds2

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

(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one (PubChem CID 166967170) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one
PubChem CID166967170
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one
SMILESC/C=C1/N=C(c2ccc(C(C)(F)F)cc2)OC1=O
InChIInChI=1S/C13H11F2NO2/c1-3-10-12(17)18-11(16-10)8-4-6-9(7-5-8)13(2,14)15/h3-7H,1-2H3/b10-3+
InChIKeyAWMZQENUBPEESH-XCVCLJGOSA-N
XLogP3.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.01
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 (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one (CID 166967170) is (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one is C/C=C1/N=C(c2ccc(C(C)(F)F)cc2)OC1=O.
What is the InChIKey of (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The InChIKey is AWMZQENUBPEESH-XCVCLJGOSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-3-10-12(17)18-11(16-10)8-4-6-9(7-5-8)13(2,14)15/h3-7H,1-2H3/b10-3+.
What are the key properties of (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one?
(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one has a molecular weight of 251.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one is sourced from PubChem (CID 166967170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).