N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide

C11H13F2N3O3 — CID 54925209

IUPACN-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H13F2N3O3/c1-14-4-2-3-11(17)15-9-6-10(16(18)19)8(13)5-7(9)12/h5-6,14H,2-4H2,1H3,(H,15,17)
InChIKeyWBHZCKYQCRWXLQ-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.81
Rot. Bonds6

About N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide

N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide (PubChem CID 54925209) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
PubChem CID54925209
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC NameN-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H13F2N3O3/c1-14-4-2-3-11(17)15-9-6-10(16(18)19)8(13)5-7(9)12/h5-6,14H,2-4H2,1H3,(H,15,17)
InChIKeyWBHZCKYQCRWXLQ-UHFFFAOYSA-N
XLogP1.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,4-difluoro-5-nitrophenyl)butanamide
CID 55203675
5-amino-N-(2,4-difluoro-5-nitrophenyl)-4-methylpentanamide
CID 82012712
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride
CID 119757467
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
CID 114291571

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide?
The IUPAC name of N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide (CID 54925209) is N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide.
What is the SMILES notation for N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide?
The canonical SMILES for N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide is CNCCCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide?
The InChIKey is WBHZCKYQCRWXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c1-14-4-2-3-11(17)15-9-6-10(16(18)19)8(13)5-7(9)12/h5-6,14H,2-4H2,1H3,(H,15,17).
What are the key properties of N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide?
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide has a molecular weight of 273.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide is sourced from PubChem (CID 54925209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).