ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate

C21H23BrF3NO3 — CID 21019911

IUPACethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrF3NO3/c1-3-28-20(27)14-26(2)13-12-19(15-4-8-17(22)9-5-15)29-18-10-6-16(7-11-18)21(23,24)25/h4-11,19H,3,12-14H2,1-2H3
InChIKeyRYDXPGRMSVEQHL-UHFFFAOYSA-N
MW474.32 g/mol
LogP5.47
Rot. Bonds9

About ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate

ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate (PubChem CID 21019911) has the molecular formula C21H23BrF3NO3 and a molecular weight of 474.32 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
PubChem CID21019911
Molecular FormulaC21H23BrF3NO3
Molecular Weight474.32 g/mol
Exact Mass473.08
IUPAC Nameethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrF3NO3/c1-3-28-20(27)14-26(2)13-12-19(15-4-8-17(22)9-5-15)29-18-10-6-16(7-11-18)21(23,24)25/h4-11,19H,3,12-14H2,1-2H3
InChIKeyRYDXPGRMSVEQHL-UHFFFAOYSA-N
XLogP5.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate with MolForge

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Related Compounds

Org24598 lithium;Org 24598 lithium
CID 23670635
Org 24598
CID 5311285
Org 24598 lithium salt
CID 16219807
2-[[(2R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939786
2-[methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 16759590
Lithium 2-[[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
CID 44303464
Lithium 2-[[3-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
CID 44303504
2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
CID 134136166
2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
CID 134150366
{[4-(4-Benzyl-phenoxy)-butyl]-methyl-amino}-acetic acid ethyl ester
CID 10937169
Lithium 2-[ethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 44303490
Lithium 2-[methyl-[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 44303507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate (CID 21019911) is ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate is CCOC(=O)CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate?
The InChIKey is RYDXPGRMSVEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3NO3/c1-3-28-20(27)14-26(2)13-12-19(15-4-8-17(22)9-5-15)29-18-10-6-16(7-11-18)21(23,24)25/h4-11,19H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate?
ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate has a molecular weight of 474.32 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate is sourced from PubChem (CID 21019911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).