2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide

C12H15FN2O4 — CID 113376183

IUPAC2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
SMILESCC(O)CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-7(5-8(2)16)14-12(17)10-6-9(15(18)19)3-4-11(10)13/h3-4,6-8,16H,5H2,1-2H3,(H,14,17)
InChIKeyICJDDJYBZFNWJM-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.62
Rot. Bonds5

About 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide

2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide (PubChem CID 113376183) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
PubChem CID113376183
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
SMILESCC(O)CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-7(5-8(2)16)14-12(17)10-6-9(15(18)19)3-4-11(10)13/h3-4,6-8,16H,5H2,1-2H3,(H,14,17)
InChIKeyICJDDJYBZFNWJM-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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'}

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Related Compounds

3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide (CID 113376183) is 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide is CC(O)CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide?
The InChIKey is ICJDDJYBZFNWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(5-8(2)16)14-12(17)10-6-9(15(18)19)3-4-11(10)13/h3-4,6-8,16H,5H2,1-2H3,(H,14,17).
What are the key properties of 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide?
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 113376183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).