N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide

C11H9F3N2OS — CID 726183

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESN#Cc1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)10(17)16-9-7(5-15)6-3-1-2-4-8(6)18-9/h1-4H2,(H,16,17)
InChIKeyKNFKXDQQCGJWBQ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.00
Rot. Bonds1

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 726183) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
PubChem CID726183
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESN#Cc1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)10(17)16-9-7(5-15)6-3-1-2-4-8(6)18-9/h1-4H2,(H,16,17)
InChIKeyKNFKXDQQCGJWBQ-UHFFFAOYSA-N
XLogP3.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide (CID 726183) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide is N#Cc1c(NC(=O)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is KNFKXDQQCGJWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)10(17)16-9-7(5-15)6-3-1-2-4-8(6)18-9/h1-4H2,(H,16,17).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 274.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 726183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).