methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate

C9H9BrF3NO2S — CID 61347012

IUPACmethyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C9H9BrF3NO2S/c1-16-8(15)7(14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,7,14H,4H2,1H3
InChIKeyIBDIMAIQQDAUEM-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 61347012) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID61347012
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Namemethyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C9H9BrF3NO2S/c1-16-8(15)7(14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,7,14H,4H2,1H3
InChIKeyIBDIMAIQQDAUEM-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 61347012) is methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1ccc(Br)s1.
What is the InChIKey of methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is IBDIMAIQQDAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-16-8(15)7(14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,7,14H,4H2,1H3.
What are the key properties of methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 332.14 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 61347012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).