N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine

C16H22F13NO2S — CID 101424707

IUPACN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F13NO2S/c1-3-5-7-30(8-6-4-2)9-10-33(31,32)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3
InChIKeySQYJTRZIWPONMW-UHFFFAOYSA-N
MW539.40 g/mol
LogP6.00
Rot. Bonds14

About N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine

N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine (PubChem CID 101424707) has the molecular formula C16H22F13NO2S and a molecular weight of 539.40 g/mol. Its IUPAC name is N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine
PubChem CID101424707
Molecular FormulaC16H22F13NO2S
Molecular Weight539.40 g/mol
Exact Mass539.12
IUPAC NameN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F13NO2S/c1-3-5-7-30(8-6-4-2)9-10-33(31,32)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3
InChIKeySQYJTRZIWPONMW-UHFFFAOYSA-N
XLogP6.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,N-Tributylbutan-1-aminium tridecafluorohexane-1-sulfonate
CID 165362309
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
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
CID 123950433
4,4-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
Diethyl-methyl-[1-(trifluoromethylsulfonyl)pentyl]azanium
CID 160167055
6,6-Bis(trifluoromethylsulfonyl)hexyl-trihexylazanium
CID 161722731
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,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
CID 163671496

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine (CID 101424707) is N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine is CCCCN(CCCC)CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine?
The InChIKey is SQYJTRZIWPONMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F13NO2S/c1-3-5-7-30(8-6-4-2)9-10-33(31,32)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3.
What are the key properties of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine?
N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine has a molecular weight of 539.40 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]butan-1-amine is sourced from PubChem (CID 101424707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).