3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid

C8H13F3N2O4S — CID 174876440

IUPAC3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
SMILESCn1ccnc1CCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.CHF3O3S/c1-9-5-4-8-7(9)3-2-6-10;2-1(3,4)8(5,6)7/h4-5,10H,2-3,6H2,1H3;(H,5,6,7)
InChIKeyMSPZJSUVXHDJRS-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.74
Rot. Bonds3

About 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid

3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid (PubChem CID 174876440) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
PubChem CID174876440
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
SMILESCn1ccnc1CCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.CHF3O3S/c1-9-5-4-8-7(9)3-2-6-10;2-1(3,4)8(5,6)7/h4-5,10H,2-3,6H2,1H3;(H,5,6,7)
InChIKeyMSPZJSUVXHDJRS-UHFFFAOYSA-N
XLogP0.74
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.74
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

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CID 162050255
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CID 67393993
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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid (CID 174876440) is 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid is Cn1ccnc1CCCO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid?
The InChIKey is MSPZJSUVXHDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.CHF3O3S/c1-9-5-4-8-7(9)3-2-6-10;2-1(3,4)8(5,6)7/h4-5,10H,2-3,6H2,1H3;(H,5,6,7).
What are the key properties of 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid?
3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid has a molecular weight of 290.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid is sourced from PubChem (CID 174876440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).