3-ethylpentan-3-amine;trifluoromethanesulfonic acid

C8H18F3NO3S — CID 171927042

IUPAC3-ethylpentan-3-amine;trifluoromethanesulfonic acid
SMILESCCC(N)(CC)CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7)
InChIKeySQLAXMFIDHRUKY-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.31
Rot. Bonds3

About 3-ethylpentan-3-amine;trifluoromethanesulfonic acid

3-ethylpentan-3-amine;trifluoromethanesulfonic acid (PubChem CID 171927042) has the molecular formula C8H18F3NO3S and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-ethylpentan-3-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-ethylpentan-3-amine;trifluoromethanesulfonic acid
PubChem CID171927042
Molecular FormulaC8H18F3NO3S
Molecular Weight265.30 g/mol
Exact Mass265.10
IUPAC Name3-ethylpentan-3-amine;trifluoromethanesulfonic acid
SMILESCCC(N)(CC)CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7)
InChIKeySQLAXMFIDHRUKY-UHFFFAOYSA-N
XLogP2.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-amine;trifluoromethanesulfonic acid?
The IUPAC name of 3-ethylpentan-3-amine;trifluoromethanesulfonic acid (CID 171927042) is 3-ethylpentan-3-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-ethylpentan-3-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-ethylpentan-3-amine;trifluoromethanesulfonic acid is CCC(N)(CC)CC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-ethylpentan-3-amine;trifluoromethanesulfonic acid?
The InChIKey is SQLAXMFIDHRUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.CHF3O3S/c1-4-7(8,5-2)6-3;2-1(3,4)8(5,6)7/h4-6,8H2,1-3H3;(H,5,6,7).
What are the key properties of 3-ethylpentan-3-amine;trifluoromethanesulfonic acid?
3-ethylpentan-3-amine;trifluoromethanesulfonic acid has a molecular weight of 265.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171927042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).