2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one

C15H22F3NOS — CID 58048080

IUPAC2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one
SMILESCC1(CC(F)(F)F)SC(CC2CCCCCCC2)=NC1=O
InChIInChI=1S/C15H22F3NOS/c1-14(10-15(16,17)18)13(20)19-12(21-14)9-11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyYCTPZSDUWFSFEZ-UHFFFAOYSA-N
MW321.41 g/mol
LogP5.12
Rot. Bonds3

About 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one

2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one (PubChem CID 58048080) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one
PubChem CID58048080
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one
SMILESCC1(CC(F)(F)F)SC(CC2CCCCCCC2)=NC1=O
InChIInChI=1S/C15H22F3NOS/c1-14(10-15(16,17)18)13(20)19-12(21-14)9-11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyYCTPZSDUWFSFEZ-UHFFFAOYSA-N
XLogP5.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclooctylmethyl)-5-(dimethylamino)-5-methyl-1,3-thiazol-4-one
CID 58048393
2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048223
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
2-[(5-hydroxy-5-methylcyclooctyl)methyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
CID 58048361
5-(cyclohexylmethyl)imidazole-2,4-dione
CID 141042921
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
2-(cyclohexylmethyl)-4,5-dihydro-1,3-thiazol-4-amine
CID 154476340
3,3,3-trifluoropropylcyclooctane
CID 153173633
2-(cycloheptylmethyl)-5-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
CID 58048173
ethylcyclooctane;fluoromethane
CID 174962953
2-fluoroethylcyclodecane
CID 70177675
formaldehyde;propylcyclohexane
CID 174845889

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one?
The IUPAC name of 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one (CID 58048080) is 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one.
What is the SMILES notation for 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one?
The canonical SMILES for 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one is CC1(CC(F)(F)F)SC(CC2CCCCCCC2)=NC1=O.
What is the InChIKey of 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one?
The InChIKey is YCTPZSDUWFSFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-14(10-15(16,17)18)13(20)19-12(21-14)9-11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3.
What are the key properties of 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one?
2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one has a molecular weight of 321.41 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylmethyl)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazol-4-one is sourced from PubChem (CID 58048080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).