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

C14H7ClF16N2OS — CID 3613536

IUPAC9-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
SMILESCc1nc(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)sc1C
InChIInChI=1S/C14H7ClF16N2OS/c1-3-4(2)35-6(32-3)33-5(34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h1-2H3,(H,32,33,34)
InChIKeyCIMRXOGDMLHHCL-UHFFFAOYSA-N
MW590.71 g/mol
LogP6.98
Rot. Bonds9

About 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

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 (PubChem CID 3613536) has the molecular formula C14H7ClF16N2OS and a molecular weight of 590.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID3613536
Molecular FormulaC14H7ClF16N2OS
Molecular Weight590.71 g/mol
Exact Mass589.97
IUPAC Name9-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
SMILESCc1nc(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)sc1C
InChIInChI=1S/C14H7ClF16N2OS/c1-3-4(2)35-6(32-3)33-5(34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h1-2H3,(H,32,33,34)
InChIKeyCIMRXOGDMLHHCL-UHFFFAOYSA-N
XLogP6.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 56.98
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(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)sc1C.
What is the InChIKey of 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?
The InChIKey is CIMRXOGDMLHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF16N2OS/c1-3-4(2)35-6(32-3)33-5(34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h1-2H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 590.71 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3613536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).