methyl 2-(2,2,2-trifluoroethylimino)propanoate

C6H8F3NO2 — CID 134862720

IUPACmethyl 2-(2,2,2-trifluoroethylimino)propanoate
SMILESCOC(=O)/C(C)=N/CC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3H2,1-2H3/b10-4+
InChIKeyLBCYRIBRFNWKOP-ONNFQVAWSA-N
MW183.13 g/mol
LogP1.18
Rot. Bonds2

About methyl 2-(2,2,2-trifluoroethylimino)propanoate

methyl 2-(2,2,2-trifluoroethylimino)propanoate (PubChem CID 134862720) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethylimino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethylimino)propanoate
PubChem CID134862720
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Namemethyl 2-(2,2,2-trifluoroethylimino)propanoate
SMILESCOC(=O)/C(C)=N/CC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3H2,1-2H3/b10-4+
InChIKeyLBCYRIBRFNWKOP-ONNFQVAWSA-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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Related Compounds

4-methyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 14290092
2-(difluoromethyl)-4-methyl-2H-1,3-oxazol-5-one
CID 11768726
Methyl 2-acetylimino-3,3,3-trifluoropropanoate
CID 14825452
Ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate
CID 83410986
Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 2-ethyliminopropanoate
CID 57041047
Methyl 2-ethyliminopropanoate
CID 91459529
Ethane;methyl 2-methyliminopropanoate
CID 158274889

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethylimino)propanoate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethylimino)propanoate (CID 134862720) is methyl 2-(2,2,2-trifluoroethylimino)propanoate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethylimino)propanoate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethylimino)propanoate is COC(=O)/C(C)=N/CC(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethylimino)propanoate?
The InChIKey is LBCYRIBRFNWKOP-ONNFQVAWSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(5(11)12-2)10-3-6(7,8)9/h3H2,1-2H3/b10-4+.
What are the key properties of methyl 2-(2,2,2-trifluoroethylimino)propanoate?
methyl 2-(2,2,2-trifluoroethylimino)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 2-(2,2,2-trifluoroethylimino)propanoate is sourced from PubChem (CID 134862720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).