methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate

C16H17BF3NO4 — CID 172645175

IUPACmethyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H17BF3NO4/c1-14(2)15(3,4)25-17(24-14)12-7-10(13(22)23-5)11(16(18,19)20)6-9(12)8-21/h6-7H,1-5H3
InChIKeyJYOCUNIRISZZIT-UHFFFAOYSA-N
MW355.12 g/mol
LogP2.66
Rot. Bonds2

About methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate

methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate (PubChem CID 172645175) has the molecular formula C16H17BF3NO4 and a molecular weight of 355.12 g/mol. Its IUPAC name is methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
PubChem CID172645175
Molecular FormulaC16H17BF3NO4
Molecular Weight355.12 g/mol
Exact Mass355.12
IUPAC Namemethyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H17BF3NO4/c1-14(2)15(3,4)25-17(24-14)12-7-10(13(22)23-5)11(16(18,19)20)6-9(12)8-21/h6-7H,1-5H3
InChIKeyJYOCUNIRISZZIT-UHFFFAOYSA-N
XLogP2.66
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 4-cyano-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645174
methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172643994
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 172643989
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate (CID 172645175) is methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C#N)cc1C(F)(F)F.
What is the InChIKey of methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is JYOCUNIRISZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BF3NO4/c1-14(2)15(3,4)25-17(24-14)12-7-10(13(22)23-5)11(16(18,19)20)6-9(12)8-21/h6-7H,1-5H3.
What are the key properties of methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate?
methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 355.12 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 172645175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).