2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate

C13H12BrF4NO3 — CID 4519243

IUPAC2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br
InChIInChI=1S/C13H12BrF4NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20)
InChIKeyFZQJLMGURKVVBK-UHFFFAOYSA-N
MW386.14 g/mol
LogP3.61
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate (PubChem CID 4519243) has the molecular formula C13H12BrF4NO3 and a molecular weight of 386.14 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate
PubChem CID4519243
Molecular FormulaC13H12BrF4NO3
Molecular Weight386.14 g/mol
Exact Mass384.99
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br
InChIInChI=1S/C13H12BrF4NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20)
InChIKeyFZQJLMGURKVVBK-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
CID 4274751
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
N-(2-bromophenyl)butanamide
CID 732405
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
2-(2-amino-2-methylpropoxy)-N-(2-bromophenyl)acetamide
CID 64537800
5-amino-N-(2-bromophenyl)hexanamide
CID 82848124
N-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 28595976
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42967054
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91710126
[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197888

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate (CID 4519243) is 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate?
The InChIKey is FZQJLMGURKVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO3/c14-8-3-1-2-4-9(8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-4,12H,5-7H2,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate has a molecular weight of 386.14 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate is sourced from PubChem (CID 4519243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).