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

C12H13BrF3NO2 — CID 66480986

IUPACmethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7-5-8(3-4-9(7)13)10(11(18)19-2)17-6-12(14,15)16/h3-5,10,17H,6H2,1-2H3
InChIKeyDWRIJFVRRYUNGC-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.12
Rot. Bonds4

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

methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 66480986) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID66480986
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Namemethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7-5-8(3-4-9(7)13)10(11(18)19-2)17-6-12(14,15)16/h3-5,10,17H,6H2,1-2H3
InChIKeyDWRIJFVRRYUNGC-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892807
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 63647938
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
CID 114077398

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 66480986) is methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is DWRIJFVRRYUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7-5-8(3-4-9(7)13)10(11(18)19-2)17-6-12(14,15)16/h3-5,10,17H,6H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 340.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 66480986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).