N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide

C12H8F12N2OS — CID 5116170

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc1C
InChIInChI=1S/C12H8F12N2OS/c1-3-4(2)28-7(25-3)26-6(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)5(13)14/h5H,1-2H3,(H,25,26,27)
InChIKeyIUSSTMYQXWWLIT-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.14
Rot. Bonds7

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide (PubChem CID 5116170) has the molecular formula C12H8F12N2OS and a molecular weight of 456.25 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
PubChem CID5116170
Molecular FormulaC12H8F12N2OS
Molecular Weight456.25 g/mol
Exact Mass456.02
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
SMILESCc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc1C
InChIInChI=1S/C12H8F12N2OS/c1-3-4(2)28-7(25-3)26-6(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)5(13)14/h5H,1-2H3,(H,25,26,27)
InChIKeyIUSSTMYQXWWLIT-UHFFFAOYSA-N
XLogP5.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.14
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 N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide (CID 5116170) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide is Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
The InChIKey is IUSSTMYQXWWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2OS/c1-3-4(2)28-7(25-3)26-6(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)5(13)14/h5H,1-2H3,(H,25,26,27).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide has a molecular weight of 456.25 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide is sourced from PubChem (CID 5116170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).