4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

C13H17FN2O4 — CID 106180498

IUPAC4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-12(2,13(3,4)18)15-11(17)8-5-6-9(14)10(7-8)16(19)20/h5-7,18H,1-4H3,(H,15,17)
InChIKeyYQSRINFMOCJUTN-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.01
Rot. Bonds4

About 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (PubChem CID 106180498) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
PubChem CID106180498
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-12(2,13(3,4)18)15-11(17)8-5-6-9(14)10(7-8)16(19)20/h5-7,18H,1-4H3,(H,15,17)
InChIKeyYQSRINFMOCJUTN-UHFFFAOYSA-N
XLogP2.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.01
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-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 103895529
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
CID 79101237
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347731

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (CID 106180498) is 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is CC(C)(O)C(C)(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is YQSRINFMOCJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-12(2,13(3,4)18)15-11(17)8-5-6-9(14)10(7-8)16(19)20/h5-7,18H,1-4H3,(H,15,17).
What are the key properties of 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 106180498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).