3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one

C14H15F3N2O3 — CID 45140682

IUPAC3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
SMILESC=CCn1cccc1C(CC(=O)N1CCOC1=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-2-5-18-6-3-4-11(18)10(14(15,16)17)9-12(20)19-7-8-22-13(19)21/h2-4,6,10H,1,5,7-9H2
InChIKeyVMRQIHRQBREWDB-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.69
Rot. Bonds5

About 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one

3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 45140682) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID45140682
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
SMILESC=CCn1cccc1C(CC(=O)N1CCOC1=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-2-5-18-6-3-4-11(18)10(14(15,16)17)9-12(20)19-7-8-22-13(19)21/h2-4,6,10H,1,5,7-9H2
InChIKeyVMRQIHRQBREWDB-UHFFFAOYSA-N
XLogP2.69
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (CID 45140682) is 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one is C=CCn1cccc1C(CC(=O)N1CCOC1=O)C(F)(F)F.
What is the InChIKey of 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VMRQIHRQBREWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-2-5-18-6-3-4-11(18)10(14(15,16)17)9-12(20)19-7-8-22-13(19)21/h2-4,6,10H,1,5,7-9H2.
What are the key properties of 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 316.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 45140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).