3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid

C7H12F3N3O3S — CID 174802569

IUPAC3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid
SMILESNCCCn1ccnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11N3.CHF3O3S/c7-2-1-4-9-5-3-8-6-9;2-1(3,4)8(5,6)7/h3,5-6H,1-2,4,7H2;(H,5,6,7)
InChIKeyQJLCKNKAXXEQOW-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.63
Rot. Bonds3

About 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid

3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid (PubChem CID 174802569) has the molecular formula C7H12F3N3O3S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid
PubChem CID174802569
Molecular FormulaC7H12F3N3O3S
Molecular Weight275.25 g/mol
Exact Mass275.06
IUPAC Name3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid
SMILESNCCCn1ccnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11N3.CHF3O3S/c7-2-1-4-9-5-3-8-6-9;2-1(3,4)8(5,6)7/h3,5-6H,1-2,4,7H2;(H,5,6,7)
InChIKeyQJLCKNKAXXEQOW-UHFFFAOYSA-N
XLogP0.63
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
CID 175825454
silver;bis(trifluoromethylsulfonyl)azanide;bis(1-butylimidazole)
CID 139158584
5-amino-N-(4-imidazol-1-ylbutyl)-2-methylpentanamide
CID 104684937
2-(2-imidazol-1-ylethylsulfonyl)ethanamine
CID 15034996
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
bis(1-propylimidazole);sulfuric acid
CID 86038795
silver;acetonitrile;1-butylimidazole;trifluoromethanesulfonate
CID 158206653
3-imidazol-1-ylpropylurea
CID 22179621
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
3-(2-imidazol-1-ylethoxy)propan-1-amine
CID 106938071

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid (CID 174802569) is 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid is NCCCn1ccnc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is QJLCKNKAXXEQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.CHF3O3S/c7-2-1-4-9-5-3-8-6-9;2-1(3,4)8(5,6)7/h3,5-6H,1-2,4,7H2;(H,5,6,7).
What are the key properties of 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid?
3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 275.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 174802569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).