N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C13H15F6NO6S2 — CID 58240418

IUPACN-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(OC)c1ccccc1
InChIInChI=1S/C13H15F6NO6S2/c1-25-11(26-2,10-6-4-3-5-7-10)8-9-20(27(21,22)12(14,15)16)28(23,24)13(17,18)19/h3-7H,8-9H2,1-2H3
InChIKeyHAXSMYFNTQXFQG-UHFFFAOYSA-N
MW459.39 g/mol
LogP2.52
Rot. Bonds8

About N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 58240418) has the molecular formula C13H15F6NO6S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID58240418
Molecular FormulaC13H15F6NO6S2
Molecular Weight459.39 g/mol
Exact Mass459.02
IUPAC NameN-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(OC)c1ccccc1
InChIInChI=1S/C13H15F6NO6S2/c1-25-11(26-2,10-6-4-3-5-7-10)8-9-20(27(21,22)12(14,15)16)28(23,24)13(17,18)19/h3-7H,8-9H2,1-2H3
InChIKeyHAXSMYFNTQXFQG-UHFFFAOYSA-N
XLogP2.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 58240418) is N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is COC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(OC)c1ccccc1.
What is the InChIKey of N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HAXSMYFNTQXFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO6S2/c1-25-11(26-2,10-6-4-3-5-7-10)8-9-20(27(21,22)12(14,15)16)28(23,24)13(17,18)19/h3-7H,8-9H2,1-2H3.
What are the key properties of N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 459.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 58240418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).