N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide

C12H16F3NO2S — CID 148603549

IUPACN-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1=CC=CC(C)(CNS(=O)(=O)C(F)(F)F)C=CC1
InChIInChI=1S/C12H16F3NO2S/c1-10-5-3-7-11(2,8-4-6-10)9-16-19(17,18)12(13,14)15/h3-5,7-8,16H,6,9H2,1-2H3
InChIKeyNCYUHVLZTAEJES-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.89
Rot. Bonds3

About N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 148603549) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID148603549
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC NameN-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1=CC=CC(C)(CNS(=O)(=O)C(F)(F)F)C=CC1
InChIInChI=1S/C12H16F3NO2S/c1-10-5-3-7-11(2,8-4-6-10)9-16-19(17,18)12(13,14)15/h3-5,7-8,16H,6,9H2,1-2H3
InChIKeyNCYUHVLZTAEJES-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 148603549) is N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide is CC1=CC=CC(C)(CNS(=O)(=O)C(F)(F)F)C=CC1.
What is the InChIKey of N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NCYUHVLZTAEJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-10-5-3-7-11(2,8-4-6-10)9-16-19(17,18)12(13,14)15/h3-5,7-8,16H,6,9H2,1-2H3.
What are the key properties of N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 295.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 148603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).