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

C12H14BClFNO4 — CID 134128675

IUPAC2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C12H14BClFNO4/c1-11(2)12(3,4)20-13(19-11)7-5-6-8(14)10(9(7)15)16(17)18/h5-6H,1-4H3
InChIKeyILPGSRIZLITOMM-UHFFFAOYSA-N
MW301.51 g/mol
LogP2.69
Rot. Bonds2

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

2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134128675) has the molecular formula C12H14BClFNO4 and a molecular weight of 301.51 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134128675
Molecular FormulaC12H14BClFNO4
Molecular Weight301.51 g/mol
Exact Mass301.07
IUPAC Name2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C12H14BClFNO4/c1-11(2)12(3,4)20-13(19-11)7-5-6-8(14)10(9(7)15)16(17)18/h5-6H,1-4H3
InChIKeyILPGSRIZLITOMM-UHFFFAOYSA-N
XLogP2.69
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 52.69
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-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134128675) is 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cl)c([N+](=O)[O-])c2F)OC1(C)C.
What is the InChIKey of 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ILPGSRIZLITOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClFNO4/c1-11(2)12(3,4)20-13(19-11)7-5-6-8(14)10(9(7)15)16(17)18/h5-6H,1-4H3.
What are the key properties of 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 301.51 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).