ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C16H22BFO4 — CID 129010531

IUPACethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H22BFO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
InChIKeySHNGRCMCKMMUHQ-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 129010531) has the molecular formula C16H22BFO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID129010531
Molecular FormulaC16H22BFO4
Molecular Weight308.16 g/mol
Exact Mass308.16
IUPAC Nameethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H22BFO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
InChIKeySHNGRCMCKMMUHQ-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate 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 ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 129010531) is ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is SHNGRCMCKMMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 308.16 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 129010531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).