N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride

C13H19ClFN3O3 — CID 119642420

IUPACN-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-7-9(14)5-6-11(10)17(19)20;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H
InChIKeyVOOBFERARKYQHE-UHFFFAOYSA-N
MW319.76 g/mol
LogP2.40
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride

N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride (PubChem CID 119642420) has the molecular formula C13H19ClFN3O3 and a molecular weight of 319.76 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
PubChem CID119642420
Molecular FormulaC13H19ClFN3O3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC NameN-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-7-9(14)5-6-11(10)17(19)20;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H
InChIKeyVOOBFERARKYQHE-UHFFFAOYSA-N
XLogP2.40
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.40
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-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(2-amino-2-ethylbutyl)-2,4-difluorobenzamide
CID 81483936
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
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
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride (CID 119642420) is N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride is CCC(N)(CC)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The InChIKey is VOOBFERARKYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3.ClH/c1-3-13(15,4-2)8-16-12(18)10-7-9(14)5-6-11(10)17(19)20;/h5-7H,3-4,8,15H2,1-2H3,(H,16,18);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride has a molecular weight of 319.76 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119642420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).