3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate

C13H18F3NO3 — CID 158032331

IUPAC3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)CCCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H17NO.C2HF3O2/c1-12(2)9-3-4-10-5-7-11(13)8-6-10;3-2(4,5)1(6)7/h5-8,13H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyFHIDSJCJENXTHG-UHFFFAOYSA-N
MW293.29 g/mol
LogP-0.23
Rot. Bonds4

About 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate

3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 158032331) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID158032331
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)CCCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H17NO.C2HF3O2/c1-12(2)9-3-4-10-5-7-11(13)8-6-10;3-2(4,5)1(6)7/h5-8,13H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyFHIDSJCJENXTHG-UHFFFAOYSA-N
XLogP-0.23
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate (CID 158032331) is 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate is C[NH+](C)CCCc1ccc(O)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is FHIDSJCJENXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C2HF3O2/c1-12(2)9-3-4-10-5-7-11(13)8-6-10;3-2(4,5)1(6)7/h5-8,13H,3-4,9H2,1-2H3;(H,6,7).
What are the key properties of 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate?
3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 293.29 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)propyl-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158032331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).