N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide

C11H13F2N3O3 — CID 107122653

IUPACN-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCCC(CN)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13F2N3O3/c1-2-7(5-14)15-11(17)8-3-6(12)4-9(10(8)13)16(18)19/h3-4,7H,2,5,14H2,1H3,(H,15,17)
InChIKeyNVSZQHQXDKREPH-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.34
Rot. Bonds5

About N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide

N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122653) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122653
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC NameN-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCCC(CN)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13F2N3O3/c1-2-7(5-14)15-11(17)8-3-6(12)4-9(10(8)13)16(18)19/h3-4,7H,2,5,14H2,1H3,(H,15,17)
InChIKeyNVSZQHQXDKREPH-UHFFFAOYSA-N
XLogP1.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.34
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

(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide (CID 107122653) is N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide is CCC(CN)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is NVSZQHQXDKREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c1-2-7(5-14)15-11(17)8-3-6(12)4-9(10(8)13)16(18)19/h3-4,7H,2,5,14H2,1H3,(H,15,17).
What are the key properties of N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 273.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).