4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide

C12H15FN2O4 — CID 113495684

IUPAC4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
SMILESCCC(CCO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-2-9(5-6-16)14-12(17)8-3-4-10(13)11(7-8)15(18)19/h3-4,7,9,16H,2,5-6H2,1H3,(H,14,17)
InChIKeyPLJADFWEACSBHJ-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.62
Rot. Bonds6

About 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide

4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide (PubChem CID 113495684) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
PubChem CID113495684
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
SMILESCCC(CCO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-2-9(5-6-16)14-12(17)8-3-4-10(13)11(7-8)15(18)19/h3-4,7,9,16H,2,5-6H2,1H3,(H,14,17)
InChIKeyPLJADFWEACSBHJ-UHFFFAOYSA-N
XLogP1.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.62
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'}

Analyze 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide (CID 113495684) is 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide is CCC(CCO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide?
The InChIKey is PLJADFWEACSBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-2-9(5-6-16)14-12(17)8-3-4-10(13)11(7-8)15(18)19/h3-4,7,9,16H,2,5-6H2,1H3,(H,14,17).
What are the key properties of 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide?
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 113495684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).