[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate

C15H16BrF3N2O5 — CID 27337868

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1cccc(Br)c1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H16BrF3N2O5/c16-10-3-1-4-11(7-10)25-6-2-5-13(23)26-8-12(22)21-14(24)20-9-15(17,18)19/h1,3-4,7H,2,5-6,8-9H2,(H2,20,21,22,24)
InChIKeyXMWXOLJQOLUBKA-UHFFFAOYSA-N
MW441.20 g/mol
LogP2.54
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 27337868) has the molecular formula C15H16BrF3N2O5 and a molecular weight of 441.20 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate
PubChem CID27337868
Molecular FormulaC15H16BrF3N2O5
Molecular Weight441.20 g/mol
Exact Mass440.02
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1cccc(Br)c1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H16BrF3N2O5/c16-10-3-1-4-11(7-10)25-6-2-5-13(23)26-8-12(22)21-14(24)20-9-15(17,18)19/h1,3-4,7H,2,5-6,8-9H2,(H2,20,21,22,24)
InChIKeyXMWXOLJQOLUBKA-UHFFFAOYSA-N
XLogP2.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148075
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55418114
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8953383
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate (CID 27337868) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate is O=C(COC(=O)CCCOc1cccc(Br)c1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is XMWXOLJQOLUBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O5/c16-10-3-1-4-11(7-10)25-6-2-5-13(23)26-8-12(22)21-14(24)20-9-15(17,18)19/h1,3-4,7H,2,5-6,8-9H2,(H2,20,21,22,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 441.20 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 27337868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).