N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide

C13H17FN2O4 — CID 65106919

IUPACN-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
SMILESCCC(O)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-3-13(18,4-2)8-15-12(17)10-7-9(14)5-6-11(10)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyYDUJNWFBXPRYHY-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.01
Rot. Bonds6

About N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide

N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide (PubChem CID 65106919) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
PubChem CID65106919
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
SMILESCCC(O)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-3-13(18,4-2)8-15-12(17)10-7-9(14)5-6-11(10)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyYDUJNWFBXPRYHY-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

N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
2-amino-N-(2-ethyl-2-hydroxybutyl)-4-fluorobenzamide
CID 65108644

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide (CID 65106919) is N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide is CCC(O)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is YDUJNWFBXPRYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-3-13(18,4-2)8-15-12(17)10-7-9(14)5-6-11(10)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide?
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-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 N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 65106919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).