2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone

C18H24F3NOS — CID 163453156

IUPAC2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone
SMILESC=CC(C)CC1CCCCC(c2ncc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C18H24F3NOS/c1-3-12(2)10-13-6-4-5-7-14(9-8-13)17-22-11-15(24-17)16(23)18(19,20)21/h3,11-14H,1,4-10H2,2H3
InChIKeyBIFKNMDMUOLOSA-UHFFFAOYSA-N
MW359.46 g/mol
LogP6.15
Rot. Bonds5

About 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone

2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 163453156) has the molecular formula C18H24F3NOS and a molecular weight of 359.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone
PubChem CID163453156
Molecular FormulaC18H24F3NOS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone
SMILESC=CC(C)CC1CCCCC(c2ncc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C18H24F3NOS/c1-3-12(2)10-13-6-4-5-7-14(9-8-13)17-22-11-15(24-17)16(23)18(19,20)21/h3,11-14H,1,4-10H2,2H3
InChIKeyBIFKNMDMUOLOSA-UHFFFAOYSA-N
XLogP6.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone (CID 163453156) is 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone is C=CC(C)CC1CCCCC(c2ncc(C(=O)C(F)(F)F)s2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is BIFKNMDMUOLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NOS/c1-3-12(2)10-13-6-4-5-7-14(9-8-13)17-22-11-15(24-17)16(23)18(19,20)21/h3,11-14H,1,4-10H2,2H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone?
2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 359.46 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-(2-methylbut-3-enyl)cyclooctyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 163453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).