ethyl 5,5,5-trifluoro-4-iminopentanoate

C7H10F3NO2 — CID 54090613

IUPACethyl 5,5,5-trifluoro-4-iminopentanoate
SMILES[H]/N=C(\CCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-13-6(12)4-3-5(11)7(8,9)10/h11H,2-4H2,1H3/b11-5+
InChIKeyMTOWDTOCJQRKSY-VZUCSPMQSA-N
MW197.16 g/mol
LogP1.91
Rot. Bonds4

About ethyl 5,5,5-trifluoro-4-iminopentanoate

ethyl 5,5,5-trifluoro-4-iminopentanoate (PubChem CID 54090613) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-4-iminopentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-4-iminopentanoate
PubChem CID54090613
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Nameethyl 5,5,5-trifluoro-4-iminopentanoate
SMILES[H]/N=C(\CCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-13-6(12)4-3-5(11)7(8,9)10/h11H,2-4H2,1H3/b11-5+
InChIKeyMTOWDTOCJQRKSY-VZUCSPMQSA-N
XLogP1.91
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5,5,5-trifluoro-4-iminopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-4-iminopentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-4-iminopentanoate (CID 54090613) is ethyl 5,5,5-trifluoro-4-iminopentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-4-iminopentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-4-iminopentanoate is [H]/N=C(\CCC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 5,5,5-trifluoro-4-iminopentanoate?
The InChIKey is MTOWDTOCJQRKSY-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-2-13-6(12)4-3-5(11)7(8,9)10/h11H,2-4H2,1H3/b11-5+.
What are the key properties of ethyl 5,5,5-trifluoro-4-iminopentanoate?
ethyl 5,5,5-trifluoro-4-iminopentanoate has a molecular weight of 197.16 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-4-iminopentanoate is sourced from PubChem (CID 54090613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).