3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine

C11H19F6NO4S2 — CID 123950433

IUPAC3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
SMILESCCCN(C)CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H19F6NO4S2/c1-4-6-18(2)7-5-8-24(21,22)11(16,17)9(12,13)10(14,15)23(3,19)20/h4-8H2,1-3H3
InChIKeyDSCMVOOLAFRAAQ-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.00
Rot. Bonds10

About 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine

3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine (PubChem CID 123950433) has the molecular formula C11H19F6NO4S2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
PubChem CID123950433
Molecular FormulaC11H19F6NO4S2
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
SMILESCCCN(C)CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H19F6NO4S2/c1-4-6-18(2)7-5-8-24(21,22)11(16,17)9(12,13)10(14,15)23(3,19)20/h4-8H2,1-3H3
InChIKeyDSCMVOOLAFRAAQ-UHFFFAOYSA-N
XLogP2.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918793
2-[2-(2-Fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane
CID 91451103
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
Bis(trifluoromethylsulfonyl)azanide;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium
CID 158737367
4,4-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
Trifluoromethanesulfonate;trihexyl-[6-(trifluoromethylsulfonyl)hexyl]azanium
CID 161873040
N,N-diethyl-3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)propan-1-amine oxide
CID 163605855
N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
CID 163664719
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
CID 163671496
N-[3-(diethylamino)propyl]-1,1,2,2,3,3-hexafluoro-N-methylbutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
CID 163795416
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
CID 163899823
4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)butyl-trimethylazanium
CID 163967023

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine (CID 123950433) is 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine is CCCN(C)CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine?
The InChIKey is DSCMVOOLAFRAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6NO4S2/c1-4-6-18(2)7-5-8-24(21,22)11(16,17)9(12,13)10(14,15)23(3,19)20/h4-8H2,1-3H3.
What are the key properties of 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine?
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine has a molecular weight of 407.40 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 123950433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).