[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H11BrF3NO4 — CID 2399946

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrF3NO4/c17-12-3-1-2-4-13(12)21-14(22)9-24-15(23)10-5-7-11(8-6-10)25-16(18,19)20/h1-8H,9H2,(H,21,22)
InChIKeyCJRSDUWTULDZOR-UHFFFAOYSA-N
MW418.17 g/mol
LogP4.14
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 2399946) has the molecular formula C16H11BrF3NO4 and a molecular weight of 418.17 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID2399946
Molecular FormulaC16H11BrF3NO4
Molecular Weight418.17 g/mol
Exact Mass416.98
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrF3NO4/c17-12-3-1-2-4-13(12)21-14(22)9-24-15(23)10-5-7-11(8-6-10)25-16(18,19)20/h1-8H,9H2,(H,21,22)
InChIKeyCJRSDUWTULDZOR-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 4845703
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2419920
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40690715
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 2399946) is [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is CJRSDUWTULDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO4/c17-12-3-1-2-4-13(12)21-14(22)9-24-15(23)10-5-7-11(8-6-10)25-16(18,19)20/h1-8H,9H2,(H,21,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 418.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2399946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).