4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C13H16BFN2O5 — CID 75486347

IUPAC4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cc(C(N)=O)cc([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C13H16BFN2O5/c1-12(2)13(3,4)22-14(21-12)8-5-7(11(16)18)6-9(10(8)15)17(19)20/h5-6H,1-4H3,(H2,16,18)
InChIKeySQLRSYHDIQIHHP-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.13
Rot. Bonds3

About 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 75486347) has the molecular formula C13H16BFN2O5 and a molecular weight of 310.09 g/mol. Its IUPAC name is 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID75486347
Molecular FormulaC13H16BFN2O5
Molecular Weight310.09 g/mol
Exact Mass310.11
IUPAC Name4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cc(C(N)=O)cc([N+](=O)[O-])c2F)OC1(C)C
InChIInChI=1S/C13H16BFN2O5/c1-12(2)13(3,4)22-14(21-12)8-5-7(11(16)18)6-9(10(8)15)17(19)20/h5-6H,1-4H3,(H2,16,18)
InChIKeySQLRSYHDIQIHHP-UHFFFAOYSA-N
XLogP1.13
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
3-amino-4,5-dinitrobenzamide
CID 131501988
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134128675
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
3,5-dinitrobenzamide;hydrochloride
CID 172864761
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
3-fluoro-4-nitrobenzamide
CID 11423967
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
ethane;4-methyl-3-nitrobenzamide
CID 143806264
3-fluoro-4-nitrobenzamide;urea
CID 162262537

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 75486347) is 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cc(C(N)=O)cc([N+](=O)[O-])c2F)OC1(C)C.
What is the InChIKey of 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is SQLRSYHDIQIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O5/c1-12(2)13(3,4)22-14(21-12)8-5-7(11(16)18)6-9(10(8)15)17(19)20/h5-6H,1-4H3,(H2,16,18).
What are the key properties of 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 310.09 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 75486347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).