4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide

C12H15FN2O4 — CID 113293753

IUPAC4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-12(2,7-16)6-14-11(17)8-3-4-9(13)10(5-8)15(18)19/h3-5,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyDFEUQYXSGDITEU-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.48
Rot. Bonds5

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

4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide (PubChem CID 113293753) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
PubChem CID113293753
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-12(2,7-16)6-14-11(17)8-3-4-9(13)10(5-8)15(18)19/h3-5,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyDFEUQYXSGDITEU-UHFFFAOYSA-N
XLogP1.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.48
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-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide (CID 113293753) is 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide is CC(C)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide?
The InChIKey is DFEUQYXSGDITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-12(2,7-16)6-14-11(17)8-3-4-9(13)10(5-8)15(18)19/h3-5,16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide?
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.48, 5 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-2,2-dimethylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 113293753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).