2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid

C12H12F3NO2S — CID 79223103

IUPAC2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
SMILESNC(CC1Cc2ccccc2S1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)11(16,10(17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-4,8H,5-6,16H2,(H,17,18)
InChIKeyGTFCNJNPTNXOJU-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.44
Rot. Bonds3

About 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid

2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 79223103) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID79223103
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
SMILESNC(CC1Cc2ccccc2S1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)11(16,10(17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-4,8H,5-6,16H2,(H,17,18)
InChIKeyGTFCNJNPTNXOJU-UHFFFAOYSA-N
XLogP2.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79450376
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
CID 79211932
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid
CID 79213280
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 83159637
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
CID 104680852
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
CID 79228434
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid (CID 79223103) is 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid is NC(CC1Cc2ccccc2S1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is GTFCNJNPTNXOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)11(16,10(17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-4,8H,5-6,16H2,(H,17,18).
What are the key properties of 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid?
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 291.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 79223103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).