methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate

C12H10F3NO2S — CID 115071886

IUPACmethyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
SMILESCOC(=O)C(N)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)10(16)9-5-6-7(12(13,14)15)3-2-4-8(6)19-9/h2-5,10H,16H2,1H3
InChIKeyQRBWXBIZGFLZPX-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate

methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate (PubChem CID 115071886) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
PubChem CID115071886
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
SMILESCOC(=O)C(N)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)10(16)9-5-6-7(12(13,14)15)3-2-4-8(6)19-9/h2-5,10H,16H2,1H3
InChIKeyQRBWXBIZGFLZPX-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-(4-chloro-1-benzothiophen-2-yl)acetate
CID 115071897
methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115072389
methyl 2-amino-2-(6-fluoro-1-benzothiophen-2-yl)acetate
CID 115072235
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
CID 115072405
methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate
CID 87581136
methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 51681533
2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
CID 115071811
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The IUPAC name of methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate (CID 115071886) is methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The canonical SMILES for methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate is COC(=O)C(N)c1cc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
The InChIKey is QRBWXBIZGFLZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-18-11(17)10(16)9-5-6-7(12(13,14)15)3-2-4-8(6)19-9/h2-5,10H,16H2,1H3.
What are the key properties of methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate?
methyl 2-amino-2-[4-(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-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate is sourced from PubChem (CID 115071886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).