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

C11H14F3NO2S — CID 149370449

IUPACN-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC1=CC=CC(C)(NS(=O)(=O)C(F)(F)F)C=CC1
InChIInChI=1S/C11H14F3NO2S/c1-9-5-3-7-10(2,8-4-6-9)15-18(16,17)11(12,13)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyYJRURIBFZSEJPW-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.65
Rot. Bonds2

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

N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 149370449) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID149370449
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC NameN-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCC1=CC=CC(C)(NS(=O)(=O)C(F)(F)F)C=CC1
InChIInChI=1S/C11H14F3NO2S/c1-9-5-3-7-10(2,8-4-6-9)15-18(16,17)11(12,13)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyYJRURIBFZSEJPW-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.65
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)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide (CID 149370449) is N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide is CC1=CC=CC(C)(NS(=O)(=O)C(F)(F)F)C=CC1.
What is the InChIKey of N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YJRURIBFZSEJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-9-5-3-7-10(2,8-4-6-9)15-18(16,17)11(12,13)14/h3-5,7-8,15H,6H2,1-2H3.
What are the key properties of N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide?
N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 281.30 g/mol, XLogP of 2.65, 2 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)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 149370449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).