3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

C7H6F3NO3 — CID 45140680

IUPAC3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C7H6F3NO3/c8-7(9,10)2-1-5(12)11-3-4-14-6(11)13/h1-2H,3-4H2/b2-1+
InChIKeyIHPXBMQXKVJKIR-OWOJBTEDSA-N
MW209.12 g/mol
LogP1.08
Rot. Bonds1

About 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 45140680) has the molecular formula C7H6F3NO3 and a molecular weight of 209.12 g/mol. Its IUPAC name is 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID45140680
Molecular FormulaC7H6F3NO3
Molecular Weight209.12 g/mol
Exact Mass209.03
IUPAC Name3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C7H6F3NO3/c8-7(9,10)2-1-5(12)11-3-4-14-6(11)13/h1-2H,3-4H2/b2-1+
InChIKeyIHPXBMQXKVJKIR-OWOJBTEDSA-N
XLogP1.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 51.08
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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Related Compounds

3-Acryloyl-2-oxazolidinone
CID 10351788
3-[(E)-2-Butenoyl]-1,3-oxazolidin-2-one
CID 5365845
3-[(E)-4,4,4-trifluoro-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one
CID 139044433
3-(2-Butenoyl)-1,3-oxazolidin-2-one
CID 549611
2-(2,5-Dioxopyrrol-1-yl)ethyl 2,2,2-trifluoroacetate
CID 57895406
3-[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]-1,3-oxazolidin-2-one
CID 71157345
3-(4-Fluorobut-2-enoyl)-1,3-oxazolidin-2-one
CID 141333748
CID 134863250
CID 134863250
1-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrrole-2,5-dione
CID 60975500
3-(4,4,4-Trifluorobut-2-enoyl)-1,3-oxazolidin-2-one
CID 75097194
1-[2-(2,2-Difluoroethoxy)ethyl]pyrrole-2,5-dione
CID 105908717
Oxazolidin-2-one, N-[(Z)-butenoyl]-
CID 5365988

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (CID 45140680) is 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/C(F)(F)F)N1CCOC1=O.
What is the InChIKey of 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is IHPXBMQXKVJKIR-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6F3NO3/c8-7(9,10)2-1-5(12)11-3-4-14-6(11)13/h1-2H,3-4H2/b2-1+.
What are the key properties of 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 209.12 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 45140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).