4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

C14H17BFNO4 — CID 155895819

IUPAC4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21
InChIInChI=1S/C14H17BFNO4/c1-13(2)14(3,4)21-15(20-13)8-6-7-9-11(10(8)16)17(5)12(18)19-9/h6-7H,1-5H3
InChIKeyRNNWEPIRCIAAAE-UHFFFAOYSA-N
MW293.10 g/mol
LogP1.57
Rot. Bonds1

About 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 155895819) has the molecular formula C14H17BFNO4 and a molecular weight of 293.10 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
PubChem CID155895819
Molecular FormulaC14H17BFNO4
Molecular Weight293.10 g/mol
Exact Mass293.12
IUPAC Name4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21
InChIInChI=1S/C14H17BFNO4/c1-13(2)14(3,4)21-15(20-13)8-6-7-9-11(10(8)16)17(5)12(18)19-9/h6-7H,1-5H3
InChIKeyRNNWEPIRCIAAAE-UHFFFAOYSA-N
XLogP1.57
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (CID 155895819) is 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.
What is the InChIKey of 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is RNNWEPIRCIAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO4/c1-13(2)14(3,4)21-15(20-13)8-6-7-9-11(10(8)16)17(5)12(18)19-9/h6-7H,1-5H3.
What are the key properties of 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 293.10 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 155895819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).