2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H15BFNO4 — CID 51034464

IUPAC2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(10(8)14)15(16)17/h5-7H,1-4H3
InChIKeyRNRPIYYFOPOLSL-UHFFFAOYSA-N
MW267.06 g/mol
LogP2.03
Rot. Bonds2

About 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 51034464) has the molecular formula C12H15BFNO4 and a molecular weight of 267.06 g/mol. Its IUPAC name is 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID51034464
Molecular FormulaC12H15BFNO4
Molecular Weight267.06 g/mol
Exact Mass267.11
IUPAC Name2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(10(8)14)15(16)17/h5-7H,1-4H3
InChIKeyRNRPIYYFOPOLSL-UHFFFAOYSA-N
XLogP2.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 51034464) is 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc([N+](=O)[O-])c2F)OC1(C)C.
What is the InChIKey of 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RNRPIYYFOPOLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(10(8)14)15(16)17/h5-7H,1-4H3.
What are the key properties of 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 267.06 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 51034464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).