methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate

C12H12F3NO2 — CID 132504802

IUPACmethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
SMILESCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-8(9-6-4-3-5-7-9)16-10(11(17)18-2)12(13,14)15/h3-8H,1-2H3/b16-10+/t8-/m0/s1
InChIKeyRGGVADAGIPYLJE-WQRDLXETSA-N
MW259.23 g/mol
LogP2.92
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate

methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate (PubChem CID 132504802) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
PubChem CID132504802
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
SMILESCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-8(9-6-4-3-5-7-9)16-10(11(17)18-2)12(13,14)15/h3-8H,1-2H3/b16-10+/t8-/m0/s1
InChIKeyRGGVADAGIPYLJE-WQRDLXETSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, ((1-phenylethyl)imino)-, ethyl ester, (S)-
CID 11469797
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
CID 24809216
1-Phenylethylazanium;2,2,2-trifluoroacetate
CID 71673357
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
3,3,3-Trifluoro-2-(1-phenyl-ethylimino)-propionic acid ethyl ester
CID 10945611
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
1-Phenylpropylazanium;2,2,2-trifluoroacetate
CID 134896672
3,3,3-trifluoro-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-imine
CID 134986322
N-benzyl-2-methoxy-2-oxoethanimine oxide
CID 10921382
Acetic acid, 2-[[(1R)-1-phenylethyl]imino]-, ethyl ester
CID 10889034
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
Methyl (2Z)-{[(1R)-1-phenylethyl]imino}acetate
CID 86598924

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate (CID 132504802) is methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate is COC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The InChIKey is RGGVADAGIPYLJE-WQRDLXETSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(9-6-4-3-5-7-9)16-10(11(17)18-2)12(13,14)15/h3-8H,1-2H3/b16-10+/t8-/m0/s1.
What are the key properties of methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate has a molecular weight of 259.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate is sourced from PubChem (CID 132504802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).