2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol

C14H12F2N2O4 — CID 90284241

IUPAC2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
SMILESC#CC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18)
InChIKeyQUHAVILLJRYGBI-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.56
Rot. Bonds4

About 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol

2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol (PubChem CID 90284241) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol.

Molecular Properties

Compound Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
PubChem CID90284241
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
SMILESC#CC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18)
InChIKeyQUHAVILLJRYGBI-UHFFFAOYSA-N
XLogP1.56
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol 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 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol (CID 90284241) is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol.
What is the SMILES notation for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The canonical SMILES for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol is C#CC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The InChIKey is QUHAVILLJRYGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18).
What are the key properties of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol has a molecular weight of 310.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol is sourced from PubChem (CID 90284241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).