8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C14H19BFNO3 — CID 56776716

IUPAC8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)NCCO3)OC1(C)C
InChIInChI=1S/C14H19BFNO3/c1-13(2)14(3,4)20-15(19-13)9-7-10(16)12-11(8-9)17-5-6-18-12/h7-8,17H,5-6H2,1-4H3
InChIKeyZTWAVJTUGMWQJT-UHFFFAOYSA-N
MW279.12 g/mol
LogP1.93
Rot. Bonds1

About 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 56776716) has the molecular formula C14H19BFNO3 and a molecular weight of 279.12 g/mol. Its IUPAC name is 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID56776716
Molecular FormulaC14H19BFNO3
Molecular Weight279.12 g/mol
Exact Mass279.14
IUPAC Name8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)NCCO3)OC1(C)C
InChIInChI=1S/C14H19BFNO3/c1-13(2)14(3,4)20-15(19-13)9-7-10(16)12-11(8-9)17-5-6-18-12/h7-8,17H,5-6H2,1-4H3
InChIKeyZTWAVJTUGMWQJT-UHFFFAOYSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine 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 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 56776716) is 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is CC1(C)OB(c2cc(F)c3c(c2)NCCO3)OC1(C)C.
What is the InChIKey of 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZTWAVJTUGMWQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BFNO3/c1-13(2)14(3,4)20-15(19-13)9-7-10(16)12-11(8-9)17-5-6-18-12/h7-8,17H,5-6H2,1-4H3.
What are the key properties of 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 279.12 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 56776716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).