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

C6H8F3NO2 — CID 139248280

IUPACmethyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate
SMILESCOC(=O)[C@H](C)/N=C/C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3-4H,1-2H3/b10-3+/t4-/m0/s1
InChIKeyADYIXPRGTXPJQP-BNTYAIEMSA-N
MW183.13 g/mol
LogP1.18
Rot. Bonds2

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

methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate (PubChem CID 139248280) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate
PubChem CID139248280
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Namemethyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate
SMILESCOC(=O)[C@H](C)/N=C/C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3-4H,1-2H3/b10-3+/t4-/m0/s1
InChIKeyADYIXPRGTXPJQP-BNTYAIEMSA-N
XLogP1.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate?
The IUPAC name of methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate (CID 139248280) is methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate is COC(=O)[C@H](C)/N=C/C(F)(F)F.
What is the InChIKey of methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate?
The InChIKey is ADYIXPRGTXPJQP-BNTYAIEMSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3-4H,1-2H3/b10-3+/t4-/m0/s1.
What are the key properties of methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate?
methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate has a molecular weight of 183.13 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2,2-trifluoroethylideneamino)propanoate is sourced from PubChem (CID 139248280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).