N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide

C11H14FN3O3 — CID 63731372

IUPACN-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O3/c1-2-7(13)6-14-11(16)9-5-8(15(17)18)3-4-10(9)12/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyVKKIJDXXCMUBOP-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.20
Rot. Bonds5

About N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide

N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide (PubChem CID 63731372) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
PubChem CID63731372
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC NameN-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H14FN3O3/c1-2-7(13)6-14-11(16)9-5-8(15(17)18)3-4-10(9)12/h3-5,7H,2,6,13H2,1H3,(H,14,16)
InChIKeyVKKIJDXXCMUBOP-UHFFFAOYSA-N
XLogP1.20
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.20
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-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide (CID 63731372) is N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide is CCC(N)CNC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide?
The InChIKey is VKKIJDXXCMUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-7(13)6-14-11(16)9-5-8(15(17)18)3-4-10(9)12/h3-5,7H,2,6,13H2,1H3,(H,14,16).
What are the key properties of N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide?
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide has a molecular weight of 255.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 63731372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).