N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C7H6F12N2O8S4 — CID 141333245

IUPACN-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F12N2O8S4/c1-2-3(20(30(22,23)4(8,9)10)31(24,25)5(11,12)13)21(32(26,27)6(14,15)16)33(28,29)7(17,18)19/h3H,2H2,1H3
InChIKeyFONXHCNVQCTPNP-UHFFFAOYSA-N
MW602.37 g/mol
LogP1.72
Rot. Bonds7

About N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 141333245) has the molecular formula C7H6F12N2O8S4 and a molecular weight of 602.37 g/mol. Its IUPAC name is N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID141333245
Molecular FormulaC7H6F12N2O8S4
Molecular Weight602.37 g/mol
Exact Mass601.88
IUPAC NameN-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F12N2O8S4/c1-2-3(20(30(22,23)4(8,9)10)31(24,25)5(11,12)13)21(32(26,27)6(14,15)16)33(28,29)7(17,18)19/h3H,2H2,1H3
InChIKeyFONXHCNVQCTPNP-UHFFFAOYSA-N
XLogP1.72
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 141333245) is N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is FONXHCNVQCTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F12N2O8S4/c1-2-3(20(30(22,23)4(8,9)10)31(24,25)5(11,12)13)21(32(26,27)6(14,15)16)33(28,29)7(17,18)19/h3H,2H2,1H3.
What are the key properties of N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 602.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 141333245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).