2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide

C12H15F3N2OS — CID 79812112

IUPAC2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
SMILESCC(N)(C(=O)NC1CCCc2sccc21)C(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c1-11(16,12(13,14)15)10(18)17-8-3-2-4-9-7(8)5-6-19-9/h5-6,8H,2-4,16H2,1H3,(H,17,18)
InChIKeyLOUWLKLCOKVVBH-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.52
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide

2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide (PubChem CID 79812112) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
PubChem CID79812112
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
SMILESCC(N)(C(=O)NC1CCCc2sccc21)C(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c1-11(16,12(13,14)15)10(18)17-8-3-2-4-9-7(8)5-6-19-9/h5-6,8H,2-4,16H2,1H3,(H,17,18)
InChIKeyLOUWLKLCOKVVBH-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide (CID 79812112) is 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide is CC(N)(C(=O)NC1CCCc2sccc21)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide?
The InChIKey is LOUWLKLCOKVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-11(16,12(13,14)15)10(18)17-8-3-2-4-9-7(8)5-6-19-9/h5-6,8H,2-4,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide?
2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide has a molecular weight of 292.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide is sourced from PubChem (CID 79812112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).