trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine

C9H20F3NO3S — CID 173333557

IUPACtrifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine
SMILESCC(C)C(C)(N)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-6(2)8(5,9)7(3)4;2-1(3,4)8(5,6)7/h6-7H,9H2,1-5H3;(H,5,6,7)
InChIKeyQPAUXQYIKBVVHU-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.41
Rot. Bonds2

About trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine

trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine (PubChem CID 173333557) has the molecular formula C9H20F3NO3S and a molecular weight of 279.32 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine
PubChem CID173333557
Molecular FormulaC9H20F3NO3S
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Nametrifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine
SMILESCC(C)C(C)(N)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-6(2)8(5,9)7(3)4;2-1(3,4)8(5,6)7/h6-7H,9H2,1-5H3;(H,5,6,7)
InChIKeyQPAUXQYIKBVVHU-UHFFFAOYSA-N
XLogP2.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylpentan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 177855037
3-Ethylpentan-3-ylazanium;trifluoromethanesulfonate
CID 22715218
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonamide
CID 87673945
3-Ethylpentan-3-amine;trifluoromethanesulfonic acid
CID 171927042
3-Ethyl-2,4-dimethylpentan-3-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173236365
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonic acid
CID 173402622
Methanesulfonic acid;2,3,4-trimethylpentan-3-amine
CID 173156179

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine?
The IUPAC name of trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine (CID 173333557) is trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine.
What is the SMILES notation for trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine?
The canonical SMILES for trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine is CC(C)C(C)(N)C(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine?
The InChIKey is QPAUXQYIKBVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CHF3O3S/c1-6(2)8(5,9)7(3)4;2-1(3,4)8(5,6)7/h6-7H,9H2,1-5H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine?
trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine has a molecular weight of 279.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;2,3,4-trimethylpentan-3-amine is sourced from PubChem (CID 173333557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).