5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole

C10H5F8NS — CID 59005651

IUPAC5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
SMILESCc1cnc(C2=CC(F)(F)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C10H5F8NS/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14/h2-3H,1H3
InChIKeyLKLXWGQGJASDDW-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.39
Rot. Bonds1

About 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole

5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole (PubChem CID 59005651) has the molecular formula C10H5F8NS and a molecular weight of 323.21 g/mol. Its IUPAC name is 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
PubChem CID59005651
Molecular FormulaC10H5F8NS
Molecular Weight323.21 g/mol
Exact Mass323.00
IUPAC Name5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
SMILESCc1cnc(C2=CC(F)(F)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C10H5F8NS/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14/h2-3H,1H3
InChIKeyLKLXWGQGJASDDW-UHFFFAOYSA-N
XLogP4.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The IUPAC name of 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole (CID 59005651) is 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole.
What is the SMILES notation for 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The canonical SMILES for 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole is Cc1cnc(C2=CC(F)(F)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
The InChIKey is LKLXWGQGJASDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F8NS/c1-4-3-19-6(20-4)5-2-7(11,12)9(15,16)10(17,18)8(5,13)14/h2-3H,1H3.
What are the key properties of 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole?
5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole has a molecular weight of 323.21 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole is sourced from PubChem (CID 59005651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).