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

C12H15BFNO4 — CID 46738935

IUPAC2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])cc2F)OC1(C)C
InChIInChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-6-5-8(15(16)17)7-10(9)14/h5-7H,1-4H3
InChIKeyQYXHQOSFZITWSU-UHFFFAOYSA-N
MW267.06 g/mol
LogP2.03
Rot. Bonds2

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

2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46738935) has the molecular formula C12H15BFNO4 and a molecular weight of 267.06 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46738935
Molecular FormulaC12H15BFNO4
Molecular Weight267.06 g/mol
Exact Mass267.11
IUPAC Name2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])cc2F)OC1(C)C
InChIInChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-6-5-8(15(16)17)7-10(9)14/h5-7H,1-4H3
InChIKeyQYXHQOSFZITWSU-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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Related Compounds

2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 112747280
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 149146743
1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164719806
2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134128675
N-tert-butyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 138059788
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46738935) is 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc([N+](=O)[O-])cc2F)OC1(C)C.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QYXHQOSFZITWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-6-5-8(15(16)17)7-10(9)14/h5-7H,1-4H3.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-4-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-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46738935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).