2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide

C12H15BrF2N2O — CID 102847112

IUPAC2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2O/c1-3-7(2)17-12(18)6-16-11-4-8(13)9(14)5-10(11)15/h4-5,7,16H,3,6H2,1-2H3,(H,17,18)
InChIKeySEZANMSSBUHTGF-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.05
Rot. Bonds5

About 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide

2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide (PubChem CID 102847112) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
PubChem CID102847112
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2O/c1-3-7(2)17-12(18)6-16-11-4-8(13)9(14)5-10(11)15/h4-5,7,16H,3,6H2,1-2H3,(H,17,18)
InChIKeySEZANMSSBUHTGF-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113
2-(4-bromo-2,5-difluoroanilino)-N-pentan-3-ylacetamide
CID 103843112
2-(2-bromo-4,6-difluoroanilino)-N-butan-2-ylacetamide
CID 43168324
N-butan-2-yl-2-(2-fluoro-4-methylanilino)acetamide
CID 43089124
2-(5-bromo-4-fluoro-2-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 103238726
2-(2-bromo-5-methylanilino)-N-butan-2-ylacetamide
CID 82713327
2-(2-amino-5-bromo-4-fluoroanilino)-N-propan-2-ylacetamide
CID 116735525
2-(4-bromo-2,5-difluoroanilino)-N-propylacetamide
CID 103843113
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
2-amino-3-(5-bromo-2,4-difluoroanilino)propanamide
CID 103268919
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
2-(4-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 51252744

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide (CID 102847112) is 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide is CCC(C)NC(=O)CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide?
The InChIKey is SEZANMSSBUHTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c1-3-7(2)17-12(18)6-16-11-4-8(13)9(14)5-10(11)15/h4-5,7,16H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide?
2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide has a molecular weight of 321.17 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide is sourced from PubChem (CID 102847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).