N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C12H9F7N2OS — CID 2168351

IUPACN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCc1c(C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C#N
InChIInChI=1S/C12H9F7N2OS/c1-3-6-5(2)23-8(7(6)4-20)21-9(22)10(13,14)11(15,16)12(17,18)19/h3H2,1-2H3,(H,21,22)
InChIKeyJAOSIICYTYMYPB-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.26
Rot. Bonds4

About N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 2168351) has the molecular formula C12H9F7N2OS and a molecular weight of 362.27 g/mol. Its IUPAC name is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID2168351
Molecular FormulaC12H9F7N2OS
Molecular Weight362.27 g/mol
Exact Mass362.03
IUPAC NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCc1c(C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C#N
InChIInChI=1S/C12H9F7N2OS/c1-3-6-5(2)23-8(7(6)4-20)21-9(22)10(13,14)11(15,16)12(17,18)19/h3H2,1-2H3,(H,21,22)
InChIKeyJAOSIICYTYMYPB-UHFFFAOYSA-N
XLogP4.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 2168351) is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is CCc1c(C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C#N.
What is the InChIKey of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is JAOSIICYTYMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7N2OS/c1-3-6-5(2)23-8(7(6)4-20)21-9(22)10(13,14)11(15,16)12(17,18)19/h3H2,1-2H3,(H,21,22).
What are the key properties of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 362.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 2168351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).