tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate

C14H16BrF2NO3 — CID 106812324

IUPACtert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H16BrF2NO3/c1-14(2,3)21-13(20)5-4-12(19)18-11-7-9(16)8(15)6-10(11)17/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyQBIYZACGLNSUDR-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate

tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate (PubChem CID 106812324) has the molecular formula C14H16BrF2NO3 and a molecular weight of 364.19 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
PubChem CID106812324
Molecular FormulaC14H16BrF2NO3
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Nametert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H16BrF2NO3/c1-14(2,3)21-13(20)5-4-12(19)18-11-7-9(16)8(15)6-10(11)17/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyQBIYZACGLNSUDR-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647
4-amino-N-(4-bromo-2,5-difluorophenyl)butanamide
CID 107611740
2-bromo-N-(4-bromo-2,5-difluorophenyl)acetamide
CID 107610790
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107609224
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-ethylbutanamide
CID 107611725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate (CID 106812324) is tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate?
The InChIKey is QBIYZACGLNSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO3/c1-14(2,3)21-13(20)5-4-12(19)18-11-7-9(16)8(15)6-10(11)17/h6-7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate?
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate has a molecular weight of 364.19 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 106812324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).