(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide

C12H15F2N3O3 — CID 61178965

IUPAC(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H15F2N3O3/c1-12(2,3)10(15)11(18)16-8-5-9(17(19)20)7(14)4-6(8)13/h4-5,10H,15H2,1-3H3,(H,16,18)/t10-/m1/s1
InChIKeyUWIRCRFQFXQJIS-SNVBAGLBSA-N
MW287.27 g/mol
LogP2.18
Rot. Bonds3

About (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide (PubChem CID 61178965) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
PubChem CID61178965
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H15F2N3O3/c1-12(2,3)10(15)11(18)16-8-5-9(17(19)20)7(14)4-6(8)13/h4-5,10H,15H2,1-3H3,(H,16,18)/t10-/m1/s1
InChIKeyUWIRCRFQFXQJIS-SNVBAGLBSA-N
XLogP2.18
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.18
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

(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,4-difluorobenzamide
CID 61155996
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 119812870
(2S)-2-amino-N-[5-(tert-butylsulfamoyl)-2,4-difluorophenyl]-3,3-dimethylbutanamide
CID 119798894
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanamide
CID 61148813
(2R)-2-amino-3,3-dimethyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 107641656
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide (CID 61178965) is (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide?
The InChIKey is UWIRCRFQFXQJIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-12(2,3)10(15)11(18)16-8-5-9(17(19)20)7(14)4-6(8)13/h4-5,10H,15H2,1-3H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide has a molecular weight of 287.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61178965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).