4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide

C11H13FN2O4 — CID 65031376

IUPAC4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
SMILESCC(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4/c1-7(6-15)5-13-11(16)8-2-3-9(12)10(4-8)14(17)18/h2-4,7,15H,5-6H2,1H3,(H,13,16)
InChIKeyQJUSWXCEQSBKDO-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.09
Rot. Bonds5

About 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide (PubChem CID 65031376) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
PubChem CID65031376
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
SMILESCC(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4/c1-7(6-15)5-13-11(16)8-2-3-9(12)10(4-8)14(17)18/h2-4,7,15H,5-6H2,1H3,(H,13,16)
InChIKeyQJUSWXCEQSBKDO-UHFFFAOYSA-N
XLogP1.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.09
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-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide (CID 65031376) is 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide is CC(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The InChIKey is QJUSWXCEQSBKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-7(6-15)5-13-11(16)8-2-3-9(12)10(4-8)14(17)18/h2-4,7,15H,5-6H2,1H3,(H,13,16).
What are the key properties of 4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide?
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide has a molecular weight of 256.23 g/mol, XLogP of 1.09, 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-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 65031376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).