ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

C19H17BrF3NO3 — CID 67189049

IUPACethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1Br
InChIInChI=1S/C19H17BrF3NO3/c1-2-27-18(26)17(25)24(12-14-5-3-4-6-16(14)20)11-13-7-9-15(10-8-13)19(21,22)23/h3-10H,2,11-12H2,1H3
InChIKeyZJFQEOOYXTZREU-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 67189049) has the molecular formula C19H17BrF3NO3 and a molecular weight of 444.25 g/mol. Its IUPAC name is ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
PubChem CID67189049
Molecular FormulaC19H17BrF3NO3
Molecular Weight444.25 g/mol
Exact Mass443.03
IUPAC Nameethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1Br
InChIInChI=1S/C19H17BrF3NO3/c1-2-27-18(26)17(25)24(12-14-5-3-4-6-16(14)20)11-13-7-9-15(10-8-13)19(21,22)23/h3-10H,2,11-12H2,1H3
InChIKeyZJFQEOOYXTZREU-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 177129070
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 142844508
1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (CID 67189049) is ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is ZJFQEOOYXTZREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3NO3/c1-2-27-18(26)17(25)24(12-14-5-3-4-6-16(14)20)11-13-7-9-15(10-8-13)19(21,22)23/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 444.25 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67189049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).