5-butylnonan-5-amine;trifluoromethanesulfonic acid

C14H30F3NO3S — CID 173091769

IUPAC5-butylnonan-5-amine;trifluoromethanesulfonic acid
SMILESCCCCC(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H29N.CHF3O3S/c1-4-7-10-13(14,11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12,14H2,1-3H3;(H,5,6,7)
InChIKeyKLMLZLJFGWIHPJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.65
Rot. Bonds9

About 5-butylnonan-5-amine;trifluoromethanesulfonic acid

5-butylnonan-5-amine;trifluoromethanesulfonic acid (PubChem CID 173091769) has the molecular formula C14H30F3NO3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-butylnonan-5-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5-butylnonan-5-amine;trifluoromethanesulfonic acid
PubChem CID173091769
Molecular FormulaC14H30F3NO3S
Molecular Weight349.46 g/mol
Exact Mass349.19
IUPAC Name5-butylnonan-5-amine;trifluoromethanesulfonic acid
SMILESCCCCC(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H29N.CHF3O3S/c1-4-7-10-13(14,11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12,14H2,1-3H3;(H,5,6,7)
InChIKeyKLMLZLJFGWIHPJ-UHFFFAOYSA-N
XLogP4.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.65
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'}

Analyze 5-butylnonan-5-amine;trifluoromethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-amine;trifluoromethanesulfonic acid?
The IUPAC name of 5-butylnonan-5-amine;trifluoromethanesulfonic acid (CID 173091769) is 5-butylnonan-5-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 5-butylnonan-5-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 5-butylnonan-5-amine;trifluoromethanesulfonic acid is CCCCC(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5-butylnonan-5-amine;trifluoromethanesulfonic acid?
The InChIKey is KLMLZLJFGWIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.CHF3O3S/c1-4-7-10-13(14,11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12,14H2,1-3H3;(H,5,6,7).
What are the key properties of 5-butylnonan-5-amine;trifluoromethanesulfonic acid?
5-butylnonan-5-amine;trifluoromethanesulfonic acid has a molecular weight of 349.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 173091769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).