N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide

C9H7F3N2OS — CID 903532

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H7F3N2OS/c1-4-5(2)16-7(6(4)3-13)14-8(15)9(10,11)12/h1-2H3,(H,14,15)
InChIKeyURRMUKNSIRBQNS-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.74
Rot. Bonds1

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 903532) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
PubChem CID903532
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H7F3N2OS/c1-4-5(2)16-7(6(4)3-13)14-8(15)9(10,11)12/h1-2H3,(H,14,15)
InChIKeyURRMUKNSIRBQNS-UHFFFAOYSA-N
XLogP2.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.74
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-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide (CID 903532) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide is Cc1sc(NC(=O)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is URRMUKNSIRBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-4-5(2)16-7(6(4)3-13)14-8(15)9(10,11)12/h1-2H3,(H,14,15).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 248.23 g/mol, XLogP of 2.74, 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-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 903532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).