N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide

C13H17F2N3O3 — CID 81307714

IUPACN-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O3/c1-8(2)16-5-3-4-12(19)17-13-10(15)6-9(14)7-11(13)18(20)21/h6-8,16H,3-5H2,1-2H3,(H,17,19)
InChIKeyWERANBFMLMXYFK-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.59
Rot. Bonds7

About N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide

N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 81307714) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide
PubChem CID81307714
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC NameN-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O3/c1-8(2)16-5-3-4-12(19)17-13-10(15)6-9(14)7-11(13)18(20)21/h6-8,16H,3-5H2,1-2H3,(H,17,19)
InChIKeyWERANBFMLMXYFK-UHFFFAOYSA-N
XLogP2.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.59
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

N-(2,6-dichloro-4-fluorophenyl)-4-(propan-2-ylamino)butanamide
CID 83079200
2-amino-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 81310994
N-(2,4-difluoro-6-nitrophenyl)-2-(propylamino)acetamide
CID 81310098
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
CID 81309901
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
2-hydroxyethyl N-(2,4-difluoro-6-nitrophenyl)carbamate
CID 81312067
4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
CID 62866446
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
CID 54925209
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide (CID 81307714) is N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is WERANBFMLMXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-8(2)16-5-3-4-12(19)17-13-10(15)6-9(14)7-11(13)18(20)21/h6-8,16H,3-5H2,1-2H3,(H,17,19).
What are the key properties of N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide?
N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 301.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 81307714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).