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

C10H12F12N2O8S4 — CID 141333242

IUPACN-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCC(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/C10H12F12N2O8S4/c1-2-3-4-5-6(23(33(25,26)7(11,12)13)34(27,28)8(14,15)16)24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h6H,2-5H2,1H3
InChIKeyHBIMQBMIVSYGAB-UHFFFAOYSA-N
MW644.46 g/mol
LogP2.90
Rot. Bonds10

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

N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 141333242) has the molecular formula C10H12F12N2O8S4 and a molecular weight of 644.46 g/mol. Its IUPAC name is N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID141333242
Molecular FormulaC10H12F12N2O8S4
Molecular Weight644.46 g/mol
Exact Mass643.93
IUPAC NameN-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCC(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/C10H12F12N2O8S4/c1-2-3-4-5-6(23(33(25,26)7(11,12)13)34(27,28)8(14,15)16)24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h6H,2-5H2,1H3
InChIKeyHBIMQBMIVSYGAB-UHFFFAOYSA-N
XLogP2.90
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-hexyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353134
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858948
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 118876046
N,N,N',N'-Tetrakis(trifluoromethylsulfonyl)dodecane-1,12-diamine
CID 121433236
N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628581
N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628583
N-[6-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 126640021
N-[5-[bis(trifluoromethylsulfonyl)amino]-3-methylpentyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640074
N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640117
N-[12-[bis(methylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 134238111
N-[12-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 134243970
N-[1-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 140265499

Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 141333242) is N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCC(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]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HBIMQBMIVSYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F12N2O8S4/c1-2-3-4-5-6(23(33(25,26)7(11,12)13)34(27,28)8(14,15)16)24(35(29,30)9(17,18)19)36(31,32)10(20,21)22/h6H,2-5H2,1H3.
What are the key properties of N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[1-[bis(trifluoromethylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 644.46 g/mol, XLogP of 2.90, 10 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]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 141333242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).