2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide

C12H11F2N3O3 — CID 114291571

IUPAC2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)11(18)16-9-5-10(17(19)20)8(14)4-7(9)13/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyASSWSJQSKWFIJQ-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.75
Rot. Bonds4

About 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide

2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide (PubChem CID 114291571) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
PubChem CID114291571
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)11(18)16-9-5-10(17(19)20)8(14)4-7(9)13/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyASSWSJQSKWFIJQ-UHFFFAOYSA-N
XLogP2.75
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

2-cyano-N-(2,4-difluorophenyl)-2-methylbutanamide
CID 113270152
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
CID 114291021
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81413065
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
CID 54925209
2-hydroxy-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 104936943
N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
CID 107445129
4-chloro-N-(2,4-difluoro-5-nitrophenyl)butanamide
CID 55203675
2-cyano-N-(2,5-dibromophenyl)-2-methylbutanamide
CID 114291248
2-cyano-2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 114291644
2-cyano-N-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]acetamide
CID 168523711

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide?
The IUPAC name of 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide (CID 114291571) is 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide?
The canonical SMILES for 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide is CCC(C)(C#N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide?
The InChIKey is ASSWSJQSKWFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)11(18)16-9-5-10(17(19)20)8(14)4-7(9)13/h4-5H,3H2,1-2H3,(H,16,18).
What are the key properties of 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide?
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide has a molecular weight of 283.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide is sourced from PubChem (CID 114291571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).