N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C10H16F9NO3S — CID 170852082

IUPACN,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16)
InChIKeyCKXILIWMLCYNIX-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.65
Rot. Bonds6

About N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 170852082) has the molecular formula C10H16F9NO3S and a molecular weight of 401.29 g/mol. Its IUPAC name is N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID170852082
Molecular FormulaC10H16F9NO3S
Molecular Weight401.29 g/mol
Exact Mass401.07
IUPAC NameN,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16)
InChIKeyCKXILIWMLCYNIX-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 170852082) is N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCN(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is CKXILIWMLCYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16).
What are the key properties of N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 401.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 170852082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).