[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate

C12H16F3NO4 — CID 11220142

IUPAC[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(O)[C@@H]([NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H15NO2.C2HF3O2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9-10,12H,7,11H2,1H3;(H,6,7)/t9-,10?;/m0./s1
InChIKeyTVZYRFFXWSSMBH-KKFCBZOWSA-N
MW295.26 g/mol
LogP-0.90
Rot. Bonds4

About [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 11220142) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID11220142
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(O)[C@@H]([NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H15NO2.C2HF3O2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9-10,12H,7,11H2,1H3;(H,6,7)/t9-,10?;/m0./s1
InChIKeyTVZYRFFXWSSMBH-KKFCBZOWSA-N
XLogP-0.90
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
CID 10515061
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
CID 11056726
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 11220142) is [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is COC(O)[C@@H]([NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is TVZYRFFXWSSMBH-KKFCBZOWSA-N. The full InChI is InChI=1S/C10H15NO2.C2HF3O2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9-10,12H,7,11H2,1H3;(H,6,7)/t9-,10?;/m0./s1.
What are the key properties of [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 295.26 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-1-methoxy-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11220142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).