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

C17H21BrF3NO4 — CID 170230330

IUPACdipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C17H21BrF3NO4/c1-3-9-25-15(23)14(16(24)26-10-4-2)22(11-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyAYMZKCYJSJHQFH-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.09
Rot. Bonds9

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

dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate (PubChem CID 170230330) has the molecular formula C17H21BrF3NO4 and a molecular weight of 440.26 g/mol. Its IUPAC name is dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate.

Molecular Properties

Compound Namedipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
PubChem CID170230330
Molecular FormulaC17H21BrF3NO4
Molecular Weight440.26 g/mol
Exact Mass439.06
IUPAC Namedipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C17H21BrF3NO4/c1-3-9-25-15(23)14(16(24)26-10-4-2)22(11-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyAYMZKCYJSJHQFH-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The IUPAC name of dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate (CID 170230330) is dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate.
What is the SMILES notation for dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The canonical SMILES for dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate is CCCOC(=O)C(C(=O)OCCC)N(CC(F)(F)F)c1ccccc1Br.
What is the InChIKey of dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
The InChIKey is AYMZKCYJSJHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO4/c1-3-9-25-15(23)14(16(24)26-10-4-2)22(11-17(19,20)21)13-8-6-5-7-12(13)18/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate?
dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate has a molecular weight of 440.26 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate is sourced from PubChem (CID 170230330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).