methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate

C12H12F3NO2 — CID 122203371

IUPACmethyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)10(16-8-12(13,14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/b16-8+/t10-/m0/s1
InChIKeyISJFGMNMTXXYPR-MDKXCRPYSA-N
MW259.23 g/mol
LogP2.40
Rot. Bonds4

About methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate

methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate (PubChem CID 122203371) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
PubChem CID122203371
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)10(16-8-12(13,14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/b16-8+/t10-/m0/s1
InChIKeyISJFGMNMTXXYPR-MDKXCRPYSA-N
XLogP2.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.40
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

Methyl L-2-isothiocyanato-3-phenylpropionate
CID 7016580
L-Phenylalanine, methyl ester
CID 736234
Methyl L-phenylalaninate hydrochloride
CID 75736
Methyl 2-isothiocyanato-3-phenylpropanoate
CID 144305
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-phenyl-DL-alaninate hydrochloride
CID 3084017
DL-Phenylalanine, methyl ester
CID 75737
Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
methyl (2R)-2-amino-3-phenylpropanoate;hydrochloride
CID 11481330
Methyl 2-isocyano-3-phenylpropanoate
CID 2734779
tert-Butyl 2-isocyano-3-phenylpropionate
CID 2769436

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate (CID 122203371) is methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate is COC(=O)[C@H](Cc1ccccc1)/N=C/C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate?
The InChIKey is ISJFGMNMTXXYPR-MDKXCRPYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)10(16-8-12(13,14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/b16-8+/t10-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate?
methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate has a molecular weight of 259.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate is sourced from PubChem (CID 122203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).