3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C13H22F9NO3S — CID 173236365

IUPAC3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCC(N)(C(C)C)C(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H21N.C4HF9O3S/c1-6-9(10,7(2)3)8(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,6,10H2,1-5H3;(H,14,15,16)
InChIKeyKCQMAXMUWYUFGA-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.71
Rot. Bonds6

About 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173236365) has the molecular formula C13H22F9NO3S and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID173236365
Molecular FormulaC13H22F9NO3S
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Name3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCC(N)(C(C)C)C(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H21N.C4HF9O3S/c1-6-9(10,7(2)3)8(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,6,10H2,1-5H3;(H,14,15,16)
InChIKeyKCQMAXMUWYUFGA-UHFFFAOYSA-N
XLogP4.71
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173236365) is 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCC(N)(C(C)C)C(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is KCQMAXMUWYUFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C4HF9O3S/c1-6-9(10,7(2)3)8(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,6,10H2,1-5H3;(H,14,15,16).
What are the key properties of 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 443.37 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173236365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).