2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide

C13H5F17N2OS — CID 3557667

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide
SMILESCc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H5F17N2OS/c1-3-2-34-5(31-3)32-4(33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1H3,(H,31,32,33)
InChIKeyAWYNBBQQYQVYSX-UHFFFAOYSA-N
MW560.23 g/mol
LogP6.40
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide (PubChem CID 3557667) has the molecular formula C13H5F17N2OS and a molecular weight of 560.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide
PubChem CID3557667
Molecular FormulaC13H5F17N2OS
Molecular Weight560.23 g/mol
Exact Mass559.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide
SMILESCc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H5F17N2OS/c1-3-2-34-5(31-3)32-4(33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1H3,(H,31,32,33)
InChIKeyAWYNBBQQYQVYSX-UHFFFAOYSA-N
XLogP6.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.23
LogP ≤ 56.40
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide (CID 3557667) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide is Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide?
The InChIKey is AWYNBBQQYQVYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F17N2OS/c1-3-2-34-5(31-3)32-4(33)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1H3,(H,31,32,33).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide has a molecular weight of 560.23 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide is sourced from PubChem (CID 3557667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).