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

C9H12F3NO2S — CID 99134593

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@H]2C=C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2/t6-,7-,8-/m0/s1
InChIKeyGTKQRIPEBBDJIN-FXQIFTODSA-N
MW255.26 g/mol
LogP1.64
Rot. Bonds3

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

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 99134593) has the molecular formula C9H12F3NO2S and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID99134593
Molecular FormulaC9H12F3NO2S
Molecular Weight255.26 g/mol
Exact Mass255.05
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@H]2C=C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2/t6-,7-,8-/m0/s1
InChIKeyGTKQRIPEBBDJIN-FXQIFTODSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Bicyclo[2.2.1]hepta-5-ene-2-yl)methyl]trifluoromethanesulfonamide
CID 15759318
N-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoromethanesulfonamide
CID 23546520
N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonamide
CID 24897460
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 24897461
1,1,1-trifluoro-N-[(6-trichlorosilyl-2-bicyclo[2.2.1]hept-5-enyl)methyl]methanesulfonamide
CID 59017049
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 59169057
N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide
CID 59653301
N-(2-bicyclo[2.2.1]hept-2-enylmethyl)-1,1,1-trifluoromethanesulfonamide
CID 66922923
N-(1-bicyclo[2.2.1]hept-2-enylmethyl)-1,1,1-trifluoromethanesulfonamide
CID 68583721
N-[(6-chloro-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 68850325
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 69224556
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-fluoromethanesulfonamide
CID 70948125

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 99134593) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC[C@@H]1C[C@H]2C=C[C@H]1C2)C(F)(F)F.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GTKQRIPEBBDJIN-FXQIFTODSA-N. The full InChI is InChI=1S/C9H12F3NO2S/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2/t6-,7-,8-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 255.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 99134593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).