1-phenylpropylazanium;2,2,2-trifluoroacetate

C11H14F3NO2 — CID 134896672

IUPAC1-phenylpropylazanium;2,2,2-trifluoroacetate
SMILESCCC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H13N.C2HF3O2/c1-2-9(10)8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7,9H,2,10H2,1H3;(H,6,7)
InChIKeyZCNOYAIKUBIXAT-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.68
Rot. Bonds2

About 1-phenylpropylazanium;2,2,2-trifluoroacetate

1-phenylpropylazanium;2,2,2-trifluoroacetate (PubChem CID 134896672) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-phenylpropylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-phenylpropylazanium;2,2,2-trifluoroacetate
PubChem CID134896672
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-phenylpropylazanium;2,2,2-trifluoroacetate
SMILESCCC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H13N.C2HF3O2/c1-2-9(10)8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7,9H,2,10H2,1H3;(H,6,7)
InChIKeyZCNOYAIKUBIXAT-UHFFFAOYSA-N
XLogP0.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Fluorophenyl)ethylamine
CID 123063
2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
(1R)-1-(3-(Trifluoromethyl)phenyl)ethylamine
CID 2782448
alpha-(Trifluoromethyl)benzenemethanamine
CID 89166
(S)-1-(4-Fluorophenyl)-ethylamine
CID 2779063
(1R)-(+)-1-(4-Fluorophenyl)ethylamine
CID 6950187
2,2,2-Trifluoro-1-phenylethan-1-amine--hydrogen chloride (1/1)
CID 12622930
(1S)-1-[4-(Trifluoromethyl)phenyl]ethylamine
CID 2779052
(1R)-1-(2-Fluorophenyl)ethylamine
CID 2782361
1-(4-Trifluoromethylphenyl)Ethylamine
CID 2782449
(RS)-1-(3,5-Difluorophenyl)ethylamine
CID 2783196
1-(3,4-Difluorophenyl)ethanamine
CID 3815974

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 1-phenylpropylazanium;2,2,2-trifluoroacetate (CID 134896672) is 1-phenylpropylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-phenylpropylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-phenylpropylazanium;2,2,2-trifluoroacetate is CCC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-phenylpropylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZCNOYAIKUBIXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C2HF3O2/c1-2-9(10)8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7,9H,2,10H2,1H3;(H,6,7).
What are the key properties of 1-phenylpropylazanium;2,2,2-trifluoroacetate?
1-phenylpropylazanium;2,2,2-trifluoroacetate has a molecular weight of 249.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134896672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).