ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate

C14H16F3NO2 — CID 90706904

IUPACethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
SMILESCCOC(=O)C/C(CC)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-11+
InChIKeyJWWHTPZDMQHRDP-WOJGMQOQSA-N
MW287.28 g/mol
LogP4.14
Rot. Bonds5

About ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate

ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate (PubChem CID 90706904) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
PubChem CID90706904
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
SMILESCCOC(=O)C/C(CC)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-11+
InChIKeyJWWHTPZDMQHRDP-WOJGMQOQSA-N
XLogP4.14
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 ≤ 54.14
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-[4-(trifluoromethyl)phenyl]iminopentanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate (CID 90706904) is ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate is CCOC(=O)C/C(CC)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
The InChIKey is JWWHTPZDMQHRDP-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8H,3-4,9H2,1-2H3/b18-11+.
What are the key properties of ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate?
ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate has a molecular weight of 287.28 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate is sourced from PubChem (CID 90706904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).