N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide

C12H18F3NO2S — CID 24897462

IUPACN-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H18F3NO2S/c13-12(14,15)19(17,18)16-6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11,16H,1-3,6-8H2
InChIKeyNXXMEEPSOKZZNA-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.81
Rot. Bonds6

About N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 24897462) has the molecular formula C12H18F3NO2S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID24897462
Molecular FormulaC12H18F3NO2S
Molecular Weight297.34 g/mol
Exact Mass297.10
IUPAC NameN-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H18F3NO2S/c13-12(14,15)19(17,18)16-6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11,16H,1-3,6-8H2
InChIKeyNXXMEEPSOKZZNA-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide (CID 24897462) is N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCCCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NXXMEEPSOKZZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2S/c13-12(14,15)19(17,18)16-6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11,16H,1-3,6-8H2.
What are the key properties of N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 24897462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).