[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate

C18H13BrF3NO4 — CID 31667006

IUPAC[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(Br)c1)OCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3NO4/c19-14-6-2-4-12(8-14)17(26)23-9-16(25)27-10-15(24)11-3-1-5-13(7-11)18(20,21)22/h1-8H,9-10H2,(H,23,26)
InChIKeyZFFKGWCGWILLAV-UHFFFAOYSA-N
MW444.20 g/mol
LogP3.62
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 31667006) has the molecular formula C18H13BrF3NO4 and a molecular weight of 444.20 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID31667006
Molecular FormulaC18H13BrF3NO4
Molecular Weight444.20 g/mol
Exact Mass443.00
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(Br)c1)OCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3NO4/c19-14-6-2-4-12(8-14)17(26)23-9-16(25)27-10-15(24)11-3-1-5-13(7-11)18(20,21)22/h1-8H,9-10H2,(H,23,26)
InChIKeyZFFKGWCGWILLAV-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651185
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 46814133
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651131
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
(2-oxo-2-piperidin-1-ylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 35661902
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35716358
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531
3-bromo-N-(2-bromo-2,2-difluoroethyl)benzamide
CID 130552052

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate (CID 31667006) is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc(Br)c1)OCC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is ZFFKGWCGWILLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO4/c19-14-6-2-4-12(8-14)17(26)23-9-16(25)27-10-15(24)11-3-1-5-13(7-11)18(20,21)22/h1-8H,9-10H2,(H,23,26).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 444.20 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31667006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).