methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C11H10Br2F3NO2 — CID 114077400

IUPACmethyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(Br)c1
InChIInChI=1S/C11H10Br2F3NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3
InChIKeyKHQSDBNRIZXXQW-UHFFFAOYSA-N
MW405.01 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 114077400) has the molecular formula C11H10Br2F3NO2 and a molecular weight of 405.01 g/mol. Its IUPAC name is methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID114077400
Molecular FormulaC11H10Br2F3NO2
Molecular Weight405.01 g/mol
Exact Mass402.90
IUPAC Namemethyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)c(Br)c1
InChIInChI=1S/C11H10Br2F3NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3
InChIKeyKHQSDBNRIZXXQW-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.01
LogP ≤ 53.58
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-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
CID 114077398
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892807
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
2-(3-hydroxy-4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 54892827
methyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 114077400) is methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1ccc(Br)c(Br)c1.
What is the InChIKey of methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is KHQSDBNRIZXXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F3NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3.
What are the key properties of methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 405.01 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 114077400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).