ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole

C15H18F3NS — CID 142277216

IUPACethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole
SMILESCC.Cc1cnc(C2=CC=CC(C)(C(F)(F)F)C=C2)s1
InChIInChI=1S/C13H12F3NS.C2H6/c1-9-8-17-11(18-9)10-4-3-6-12(2,7-5-10)13(14,15)16;1-2/h3-8H,1-2H3;1-2H3
InChIKeyCFLAUXCGNASBMG-UHFFFAOYSA-N
MW301.38 g/mol
LogP5.56
Rot. Bonds1

About ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole

ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole (PubChem CID 142277216) has the molecular formula C15H18F3NS and a molecular weight of 301.38 g/mol. Its IUPAC name is ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole.

Molecular Properties

Compound Nameethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole
PubChem CID142277216
Molecular FormulaC15H18F3NS
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Nameethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole
SMILESCC.Cc1cnc(C2=CC=CC(C)(C(F)(F)F)C=C2)s1
InChIInChI=1S/C13H12F3NS.C2H6/c1-9-8-17-11(18-9)10-4-3-6-12(2,7-5-10)13(14,15)16;1-2/h3-8H,1-2H3;1-2H3
InChIKeyCFLAUXCGNASBMG-UHFFFAOYSA-N
XLogP5.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole?
The IUPAC name of ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole (CID 142277216) is ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole.
What is the SMILES notation for ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole?
The canonical SMILES for ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole is CC.Cc1cnc(C2=CC=CC(C)(C(F)(F)F)C=C2)s1.
What is the InChIKey of ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole?
The InChIKey is CFLAUXCGNASBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS.C2H6/c1-9-8-17-11(18-9)10-4-3-6-12(2,7-5-10)13(14,15)16;1-2/h3-8H,1-2H3;1-2H3.
What are the key properties of ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole?
ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole has a molecular weight of 301.38 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole is sourced from PubChem (CID 142277216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).