N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C9H7F7N2OS — CID 3567599

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc1C
InChIInChI=1S/C9H7F7N2OS/c1-3-4(2)20-6(17-3)18-5(19)7(10,11)8(12,13)9(14,15)16/h1-2H3,(H,17,18,19)
InChIKeyZTGOZNIFVLBMBG-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.53
Rot. Bonds3

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 3567599) has the molecular formula C9H7F7N2OS and a molecular weight of 324.22 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID3567599
Molecular FormulaC9H7F7N2OS
Molecular Weight324.22 g/mol
Exact Mass324.02
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc1C
InChIInChI=1S/C9H7F7N2OS/c1-3-4(2)20-6(17-3)18-5(19)7(10,11)8(12,13)9(14,15)16/h1-2H3,(H,17,18,19)
InChIKeyZTGOZNIFVLBMBG-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.53
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-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 3567599) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is ZTGOZNIFVLBMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7N2OS/c1-3-4(2)20-6(17-3)18-5(19)7(10,11)8(12,13)9(14,15)16/h1-2H3,(H,17,18,19).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 324.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 3567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).