methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate

C12H10F3NO2S — CID 115072389

IUPACmethyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
SMILESCOC(=O)C(N)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)9(16)8-5-6-3-2-4-7(10(6)19-8)12(13,14)15/h2-5,9H,16H2,1H3
InChIKeyYNDUQOHSHVCMAG-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate

methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate (PubChem CID 115072389) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
PubChem CID115072389
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
SMILESCOC(=O)C(N)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)9(16)8-5-6-3-2-4-7(10(6)19-8)12(13,14)15/h2-5,9H,16H2,1H3
InChIKeyYNDUQOHSHVCMAG-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
CID 115072405
methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115071886
2-hydroxy-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 115072390
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
methyl 2-amino-2-(6-fluoro-1-benzothiophen-2-yl)acetate
CID 115072235
1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
CID 117196513
7-(trifluoromethyl)-1-benzothiophene-2-tellurol
CID 162611841
methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
CID 115071897
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 171030509
5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-3-carboxylic acid
CID 115109774

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The IUPAC name of methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate (CID 115072389) is methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The canonical SMILES for methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate is COC(=O)C(N)c1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The InChIKey is YNDUQOHSHVCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-18-11(17)9(16)8-5-6-3-2-4-7(10(6)19-8)12(13,14)15/h2-5,9H,16H2,1H3.
What are the key properties of methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate has a molecular weight of 289.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate is sourced from PubChem (CID 115072389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).