ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate

C11H16F3NO2 — CID 142419816

IUPACethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-2-17-10(16)7-9(11(12,13)14)15-8-5-3-4-6-8/h8H,2-7H2,1H3/b15-9+
InChIKeyHSEYZMBZRDLBMQ-OQLLNIDSSA-N
MW251.25 g/mol
LogP2.89
Rot. Bonds4

About ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate

ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate (PubChem CID 142419816) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate
PubChem CID142419816
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nameethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-2-17-10(16)7-9(11(12,13)14)15-8-5-3-4-6-8/h8H,2-7H2,1H3/b15-9+
InChIKeyHSEYZMBZRDLBMQ-OQLLNIDSSA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.89
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 ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate (CID 142419816) is ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\C1CCCC1)C(F)(F)F.
What is the InChIKey of ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate?
The InChIKey is HSEYZMBZRDLBMQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-2-17-10(16)7-9(11(12,13)14)15-8-5-3-4-6-8/h8H,2-7H2,1H3/b15-9+.
What are the key properties of ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate?
ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate has a molecular weight of 251.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentylimino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 142419816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).