ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate

C13H15BrF3NO2 — CID 66480988

IUPACethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrF3NO2/c1-3-20-12(19)11(18-7-13(15,16)17)9-4-5-10(14)8(2)6-9/h4-6,11,18H,3,7H2,1-2H3
InChIKeyHCKHWIXYKNJLDV-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 66480988) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID66480988
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Nameethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrF3NO2/c1-3-20-12(19)11(18-7-13(15,16)17)9-4-5-10(14)8(2)6-9/h4-6,11,18H,3,7H2,1-2H3
InChIKeyHCKHWIXYKNJLDV-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480986
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 66480988) is ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is HCKHWIXYKNJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-3-20-12(19)11(18-7-13(15,16)17)9-4-5-10(14)8(2)6-9/h4-6,11,18H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 354.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 66480988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).