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

C13H5ClF16N2OS — CID 5026318

IUPAC9-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
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)Cl)n1
InChIInChI=1S/C13H5ClF16N2OS/c1-3-2-34-5(31-3)32-4(33)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h2H,1H3,(H,31,32,33)
InChIKeyNIEURMALHKLVDG-UHFFFAOYSA-N
MW576.68 g/mol
LogP6.67
Rot. Bonds9

About 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

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 (PubChem CID 5026318) has the molecular formula C13H5ClF16N2OS and a molecular weight of 576.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID5026318
Molecular FormulaC13H5ClF16N2OS
Molecular Weight576.68 g/mol
Exact Mass575.96
IUPAC Name9-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
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)Cl)n1
InChIInChI=1S/C13H5ClF16N2OS/c1-3-2-34-5(31-3)32-4(33)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h2H,1H3,(H,31,32,33)
InChIKeyNIEURMALHKLVDG-UHFFFAOYSA-N
XLogP6.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-methyl-1,3-thiazol-2-yl)hexanamide
CID 4990531
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methyl-1,3-thiazol-2-yl)heptanamide
CID 4106813
6,6-difluoro-N-(4-methyl-1,3-thiazol-2-yl)hex-5-enamide
CID 85871750
10,10-difluoro-N-(4-methyl-1,3-thiazol-2-yl)dec-9-enamide
CID 85871767
5-(difluoromethylidene)-N-(4-methyl-1,3-thiazol-2-yl)octanamide
CID 88046158
10,10-difluoro-9-methyl-N-(4-methyl-1,3-thiazol-2-yl)dec-9-enamide
CID 88046811
6,6-difluoro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)hex-5-enamide
CID 140016457
12,12-difluoro-11-methyl-N-(4-methyl-1,3-thiazol-2-yl)dodec-11-enamide
CID 140016461
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
9-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3613536
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 4119870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)Cl)n1.
What is the InChIKey of 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?
The InChIKey is NIEURMALHKLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF16N2OS/c1-3-2-34-5(31-3)32-4(33)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h2H,1H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 576.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5026318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).