ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C16H22BFO4 — CID 66740013

IUPACethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cc(F)c(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H22BFO4/c1-7-20-14(19)11-8-12(10(2)13(18)9-11)17-21-15(3,4)16(5,6)22-17/h8-9H,7H2,1-6H3
InChIKeyZZTFGLMUBCCWMC-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.61
Rot. Bonds3

About ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 66740013) has the molecular formula C16H22BFO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID66740013
Molecular FormulaC16H22BFO4
Molecular Weight308.16 g/mol
Exact Mass308.16
IUPAC Nameethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cc(F)c(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H22BFO4/c1-7-20-14(19)11-8-12(10(2)13(18)9-11)17-21-15(3,4)16(5,6)22-17/h8-9H,7H2,1-6H3
InChIKeyZZTFGLMUBCCWMC-UHFFFAOYSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 66740013) is ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)c1cc(F)c(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is ZZTFGLMUBCCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO4/c1-7-20-14(19)11-8-12(10(2)13(18)9-11)17-21-15(3,4)16(5,6)22-17/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 308.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 66740013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).