dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate

C17H21BrF3NO4 — CID 162461616

IUPACdipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C17H21BrF3NO4/c1-10(2)25-15(23)14(16(24)26-11(3)4)22(9-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,10-11,14H,9H2,1-4H3
InChIKeyQGGACZNWDOTITH-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.09
Rot. Bonds7

About dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate

dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate (PubChem CID 162461616) has the molecular formula C17H21BrF3NO4 and a molecular weight of 440.26 g/mol. Its IUPAC name is dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
PubChem CID162461616
Molecular FormulaC17H21BrF3NO4
Molecular Weight440.26 g/mol
Exact Mass439.06
IUPAC Namedipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C17H21BrF3NO4/c1-10(2)25-15(23)14(16(24)26-11(3)4)22(9-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,10-11,14H,9H2,1-4H3
InChIKeyQGGACZNWDOTITH-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The IUPAC name of dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate (CID 162461616) is dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)N(CC(F)(F)F)c1ccccc1Br.
What is the InChIKey of dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The InChIKey is QGGACZNWDOTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO4/c1-10(2)25-15(23)14(16(24)26-11(3)4)22(9-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate has a molecular weight of 440.26 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate is sourced from PubChem (CID 162461616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).