2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C15H22BFN2O4 — CID 140653672

IUPAC2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCOCc1ccc(C(=O)NN)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFN2O4/c1-14(2)15(3,4)23-16(22-14)11-9(8-21-5)6-7-10(12(11)17)13(20)19-18/h6-7H,8,18H2,1-5H3,(H,19,20)
InChIKeyJOIPTRWHPXKCMR-UHFFFAOYSA-N
MW324.16 g/mol
LogP0.87
Rot. Bonds4

About 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 140653672) has the molecular formula C15H22BFN2O4 and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

Compound Name2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
PubChem CID140653672
Molecular FormulaC15H22BFN2O4
Molecular Weight324.16 g/mol
Exact Mass324.17
IUPAC Name2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCOCc1ccc(C(=O)NN)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFN2O4/c1-14(2)15(3,4)23-16(22-14)11-9(8-21-5)6-7-10(12(11)17)13(20)19-18/h6-7H,8,18H2,1-5H3,(H,19,20)
InChIKeyJOIPTRWHPXKCMR-UHFFFAOYSA-N
XLogP0.87
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The IUPAC name of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 140653672) is 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.
What is the SMILES notation for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The canonical SMILES for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is COCc1ccc(C(=O)NN)c(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The InChIKey is JOIPTRWHPXKCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O4/c1-14(2)15(3,4)23-16(22-14)11-9(8-21-5)6-7-10(12(11)17)13(20)19-18/h6-7H,8,18H2,1-5H3,(H,19,20).
What are the key properties of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 324.16 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 140653672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).