[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H20F3NO3 — CID 139197141

IUPAC[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)[O-])(c1ccccc1)C(F)(F)F.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C10H9F3O3.C8H11N/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15);2-7H,9H2,1H3/t9-;7-/m11/s1
InChIKeyFSVPGQFCBQBHTO-XPNWLKPYSA-N
MW355.36 g/mol
LogP1.83
Rot. Bonds4

About [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139197141) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139197141
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)[O-])(c1ccccc1)C(F)(F)F.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C10H9F3O3.C8H11N/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15);2-7H,9H2,1H3/t9-;7-/m11/s1
InChIKeyFSVPGQFCBQBHTO-XPNWLKPYSA-N
XLogP1.83
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139197141) is [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)[O-])(c1ccccc1)C(F)(F)F.C[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is FSVPGQFCBQBHTO-XPNWLKPYSA-N. The full InChI is InChI=1S/C10H9F3O3.C8H11N/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15);2-7H,9H2,1H3/t9-;7-/m11/s1.
What are the key properties of [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 355.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139197141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).