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

C13H6F16N2OS — CID 3423312

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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)n1
InChIInChI=1S/C13H6F16N2OS/c1-3-2-33-6(30-3)31-5(32)8(18,19)10(22,23)12(26,27)13(28,29)11(24,25)9(20,21)7(16,17)4(14)15/h2,4H,1H3,(H,30,31,32)
InChIKeyWJEVMFKGYHXKIC-UHFFFAOYSA-N
MW542.24 g/mol
LogP6.10
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide (PubChem CID 3423312) has the molecular formula C13H6F16N2OS and a molecular weight of 542.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide
PubChem CID3423312
Molecular FormulaC13H6F16N2OS
Molecular Weight542.24 g/mol
Exact Mass541.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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)n1
InChIInChI=1S/C13H6F16N2OS/c1-3-2-33-6(30-3)31-5(32)8(18,19)10(22,23)12(26,27)13(28,29)11(24,25)9(20,21)7(16,17)4(14)15/h2,4H,1H3,(H,30,31,32)
InChIKeyWJEVMFKGYHXKIC-UHFFFAOYSA-N
XLogP6.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.24
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 836485
2,2,2-trifluoro-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1229693
3-cyclopentyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 879728
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide
CID 5026318
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-methyl-1,3-thiazol-2-yl)hexanamide
CID 4990531
3-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
CID 45884392
(1R)-2,2-difluoro-N-(4-methyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 164641547
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide
CID 4106813
10,10-difluoro-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)dec-9-enamide
CID 11515204
2-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 45816419
2,2-dimethyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 59634285
6,6-difluoro-N-(4-methyl-1,3-thiazol-2-yl)hex-5-enamide
CID 85871750

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-hexadecafluoro-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-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide (CID 3423312) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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-hexadecafluoro-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-hexadecafluoro-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)n1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide?
The InChIKey is WJEVMFKGYHXKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F16N2OS/c1-3-2-33-6(30-3)31-5(32)8(18,19)10(22,23)12(26,27)13(28,29)11(24,25)9(20,21)7(16,17)4(14)15/h2,4H,1H3,(H,30,31,32).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide has a molecular weight of 542.24 g/mol, XLogP of 6.10, 9 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-hexadecafluoro-N-(4-methyl-1,3-thiazol-2-yl)nonanamide is sourced from PubChem (CID 3423312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).