2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide

C11H6F12N2OS — CID 4106813

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide
SMILESCc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C11H6F12N2OS/c1-3-2-27-6(24-3)25-5(26)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4(12)13/h2,4H,1H3,(H,24,25,26)
InChIKeyXQZIENMHAMAFQI-UHFFFAOYSA-N
MW442.23 g/mol
LogP4.83
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide (PubChem CID 4106813) has the molecular formula C11H6F12N2OS and a molecular weight of 442.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide
PubChem CID4106813
Molecular FormulaC11H6F12N2OS
Molecular Weight442.23 g/mol
Exact Mass442.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide
SMILESCc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C11H6F12N2OS/c1-3-2-27-6(24-3)25-5(26)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4(12)13/h2,4H,1H3,(H,24,25,26)
InChIKeyXQZIENMHAMAFQI-UHFFFAOYSA-N
XLogP4.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 54.83
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-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide (CID 4106813) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide is Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide?
The InChIKey is XQZIENMHAMAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12N2OS/c1-3-2-27-6(24-3)25-5(26)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4(12)13/h2,4H,1H3,(H,24,25,26).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide has a molecular weight of 442.23 g/mol, XLogP of 4.83, 7 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-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide is sourced from PubChem (CID 4106813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).