ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

C14H16F3NO2 — CID 59777405

IUPACethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESCCOC(=O)C[C@H](/N=C(\C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m0/s1
InChIKeyYSRVRWBGJUDKDU-NNLQFVHNSA-N
MW287.28 g/mol
LogP3.38
Rot. Bonds5

About ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (PubChem CID 59777405) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.

Molecular Properties

Compound Nameethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
PubChem CID59777405
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESCCOC(=O)C[C@H](/N=C(\C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m0/s1
InChIKeyYSRVRWBGJUDKDU-NNLQFVHNSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.38
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 (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (CID 59777405) is ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.
What is the SMILES notation for ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The canonical SMILES for ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is CCOC(=O)C[C@H](/N=C(\C)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The InChIKey is YSRVRWBGJUDKDU-NNLQFVHNSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m0/s1.
What are the key properties of ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate has a molecular weight of 287.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is sourced from PubChem (CID 59777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).