methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C11H11BrF3NO2 — CID 54892807

IUPACmethyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-18-10(17)9(16-6-11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9,16H,6H2,1H3
InChIKeyBDKLQHYKFZQFDK-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 54892807) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID54892807
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Namemethyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-18-10(17)9(16-6-11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9,16H,6H2,1H3
InChIKeyBDKLQHYKFZQFDK-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892942
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60997634
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480986
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
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-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565
2-(2-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 116684979
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 54892807) is methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is BDKLQHYKFZQFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-18-10(17)9(16-6-11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9,16H,6H2,1H3.
What are the key properties of methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 326.11 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 54892807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).