2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide

C11H11BrF2N2O3 — CID 81309901

IUPAC2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-5(2)9(12)11(17)15-10-7(14)3-6(13)4-8(10)16(18)19/h3-5,9H,1-2H3,(H,15,17)
InChIKeyOEOFBGZKGKYQOQ-UHFFFAOYSA-N
MW337.12 g/mol
LogP3.23
Rot. Bonds4

About 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide

2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide (PubChem CID 81309901) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
PubChem CID81309901
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC Name2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-5(2)9(12)11(17)15-10-7(14)3-6(13)4-8(10)16(18)19/h3-5,9H,1-2H3,(H,15,17)
InChIKeyOEOFBGZKGKYQOQ-UHFFFAOYSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
2-amino-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 81310994
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
N-(2,4-difluoro-6-nitrophenyl)-4-(propan-2-ylamino)butanamide
CID 81307714
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
N-(2,4-difluoro-6-nitrophenyl)-2-(propylamino)acetamide
CID 81310098
4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
CID 81304397
2-hydroxyethyl N-(2,4-difluoro-6-nitrophenyl)carbamate
CID 81312067
2,5-dibromo-N-(2,4-difluoro-6-nitrophenyl)thiophene-3-carboxamide
CID 107962301
N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
CID 81304103
6-bromo-N-(2,4-difluoro-6-nitrophenyl)pyridine-3-carboxamide
CID 81306494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide (CID 81309901) is 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide?
The InChIKey is OEOFBGZKGKYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-5(2)9(12)11(17)15-10-7(14)3-6(13)4-8(10)16(18)19/h3-5,9H,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide?
2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide has a molecular weight of 337.12 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 81309901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).