[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

C12H16ClF3O3S — CID 11393436

IUPAC[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(OS(=O)(=O)C(F)(F)F)[C@H]2CCl
InChIInChI=1S/C12H16ClF3O3S/c1-7-10(2,3)8-4-5-11(7,9(8)6-13)19-20(17,18)12(14,15)16/h8-9H,1,4-6H2,2-3H3/t8-,9+,11+/m1/s1
InChIKeyIXXUJWTUNDSEPT-YWVKMMECSA-N
MW332.77 g/mol
LogP3.45
Rot. Bonds3

About [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (PubChem CID 11393436) has the molecular formula C12H16ClF3O3S and a molecular weight of 332.77 g/mol. Its IUPAC name is [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
PubChem CID11393436
Molecular FormulaC12H16ClF3O3S
Molecular Weight332.77 g/mol
Exact Mass332.05
IUPAC Name[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(OS(=O)(=O)C(F)(F)F)[C@H]2CCl
InChIInChI=1S/C12H16ClF3O3S/c1-7-10(2,3)8-4-5-11(7,9(8)6-13)19-20(17,18)12(14,15)16/h8-9H,1,4-6H2,2-3H3/t8-,9+,11+/m1/s1
InChIKeyIXXUJWTUNDSEPT-YWVKMMECSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
CID 162597522
[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 101217855
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
CID 134895814
(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
CID 85265549
[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 136882738
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
(4-methyl-1-bicyclo[2.2.2]octanyl)methyl trifluoromethanesulfonate
CID 167714957
(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
CID 10851163
[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate
CID 155672217
[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 89043871
[(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 87336664
[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 11209822

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (CID 11393436) is [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is C=C1C(C)(C)[C@@H]2CC[C@@]1(OS(=O)(=O)C(F)(F)F)[C@H]2CCl.
What is the InChIKey of [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The InChIKey is IXXUJWTUNDSEPT-YWVKMMECSA-N. The full InChI is InChI=1S/C12H16ClF3O3S/c1-7-10(2,3)8-4-5-11(7,9(8)6-13)19-20(17,18)12(14,15)16/h8-9H,1,4-6H2,2-3H3/t8-,9+,11+/m1/s1.
What are the key properties of [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate has a molecular weight of 332.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is sourced from PubChem (CID 11393436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).