[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate

C19H17BrF3NO5 — CID 16539970

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3NO5/c1-27-8-9-28-16-7-4-13(19(21,22)23)10-15(16)24-17(25)11-29-18(26)12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,24,25)
InChIKeyUHPQKUPGZIQXOU-UHFFFAOYSA-N
MW476.25 g/mol
LogP4.29
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 16539970) has the molecular formula C19H17BrF3NO5 and a molecular weight of 476.25 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
PubChem CID16539970
Molecular FormulaC19H17BrF3NO5
Molecular Weight476.25 g/mol
Exact Mass475.02
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3NO5/c1-27-8-9-28-16-7-4-13(19(21,22)23)10-15(16)24-17(25)11-29-18(26)12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,24,25)
InChIKeyUHPQKUPGZIQXOU-UHFFFAOYSA-N
XLogP4.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 26177457
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639734
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833918
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate (CID 16539970) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is UHPQKUPGZIQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3NO5/c1-27-8-9-28-16-7-4-13(19(21,22)23)10-15(16)24-17(25)11-29-18(26)12-2-5-14(20)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,24,25).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 476.25 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 16539970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).