4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide

C11H12F2N2O4 — CID 65107214

IUPAC4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)(O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-11(2,17)5-14-10(16)6-3-7(12)8(13)4-9(6)15(18)19/h3-4,17H,5H2,1-2H3,(H,14,16)
InChIKeyAHFXTBDROBRTLB-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.37
Rot. Bonds4

About 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide

4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide (PubChem CID 65107214) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
PubChem CID65107214
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)(O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-11(2,17)5-14-10(16)6-3-7(12)8(13)4-9(6)15(18)19/h3-4,17H,5H2,1-2H3,(H,14,16)
InChIKeyAHFXTBDROBRTLB-UHFFFAOYSA-N
XLogP1.37
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide (CID 65107214) is 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide is CC(C)(O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide?
The InChIKey is AHFXTBDROBRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-11(2,17)5-14-10(16)6-3-7(12)8(13)4-9(6)15(18)19/h3-4,17H,5H2,1-2H3,(H,14,16).
What are the key properties of 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide?
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide has a molecular weight of 274.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 65107214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).