2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide

C13H17FN2O4 — CID 103945514

IUPAC2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
SMILESCCC(C)(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(16(19)20)8-11(10)14/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18)
InChIKeySEBPMQZDKUIFQG-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.01
Rot. Bonds6

About 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide

2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide (PubChem CID 103945514) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
PubChem CID103945514
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
SMILESCCC(C)(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(16(19)20)8-11(10)14/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18)
InChIKeySEBPMQZDKUIFQG-UHFFFAOYSA-N
XLogP2.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.01
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

4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
4-(dimethylamino)-2-fluoro-N-[(3R)-1-hydroxy-3-methylpentan-3-yl]benzamide
CID 97340435
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
2,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylbenzamide
CID 103945944
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
2-(2-chloro-4-nitrophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002368
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-2-fluorobenzamide
CID 106169569
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide (CID 103945514) is 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide is CCC(C)(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide?
The InChIKey is SEBPMQZDKUIFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(16(19)20)8-11(10)14/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18).
What are the key properties of 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide?
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 103945514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).