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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Related Compounds

2-(4-hydroxyphenyl)ethyl-dimethylazanium chloride
CID 2736592
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
sodium 15-(4-hydroxyphenyl)pentadecanoate
CID 23710314
sodium 9-(4-hydroxyphenyl)nonanoate
CID 23710359
3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
CID 10842636
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
4-(3,3-difluorobutyl)phenol
CID 84660566
dimethyl-[3-(4-propylphenyl)propyl]azanium chloride
CID 10610163
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
4-(3-fluoropropyl)phenol
CID 68765958

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).