4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C13H11F4NO3 — CID 6475987

IUPAC4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC/C=C/COC1(C(F)(F)F)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H11F4NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+
InChIKeyFCNQTWYQUVGJRK-NSCUHMNNSA-N
MW305.23 g/mol
LogP3.70
Rot. Bonds3

About 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 6475987) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID6475987
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC/C=C/COC1(C(F)(F)F)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H11F4NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+
InChIKeyFCNQTWYQUVGJRK-NSCUHMNNSA-N
XLogP3.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-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 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 6475987) is 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is C/C=C/COC1(C(F)(F)F)OC(=O)Nc2ccc(F)cc21.
What is the InChIKey of 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is FCNQTWYQUVGJRK-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H11F4NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+.
What are the key properties of 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 305.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 6475987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).