3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide

C11H13FN2O4 — CID 103919912

IUPAC3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyCLHJHFUPZLEOCH-MRVPVSSYSA-N
MW256.23 g/mol
LogP1.23
Rot. Bonds5

About 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide

3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide (PubChem CID 103919912) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
PubChem CID103919912
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyCLHJHFUPZLEOCH-MRVPVSSYSA-N
XLogP1.23
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 ≤ 51.23
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 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-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

3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide (CID 103919912) is 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide is CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide?
The InChIKey is CLHJHFUPZLEOCH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16)/t8-/m1/s1.
What are the key properties of 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide?
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide has a molecular weight of 256.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 103919912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).