ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate

C15H18F3NO2 — CID 91047349

IUPACethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate
SMILESCCC/C(CC(=O)OCC)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-3-6-12(10-14(20)21-4-2)19-13-8-5-7-11(9-13)15(16,17)18/h5,7-9H,3-4,6,10H2,1-2H3/b19-12+
InChIKeyITKNCXWFLZWRFY-XDHOZWIPSA-N
MW301.31 g/mol
LogP4.53
Rot. Bonds6

About ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate

ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate (PubChem CID 91047349) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate
PubChem CID91047349
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nameethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate
SMILESCCC/C(CC(=O)OCC)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-3-6-12(10-14(20)21-4-2)19-13-8-5-7-11(9-13)15(16,17)18/h5,7-9H,3-4,6,10H2,1-2H3/b19-12+
InChIKeyITKNCXWFLZWRFY-XDHOZWIPSA-N
XLogP4.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.53
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-[3-(trifluoromethyl)phenyl]iminohexanoate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate (CID 91047349) is ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate is CCC/C(CC(=O)OCC)=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate?
The InChIKey is ITKNCXWFLZWRFY-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-6-12(10-14(20)21-4-2)19-13-8-5-7-11(9-13)15(16,17)18/h5,7-9H,3-4,6,10H2,1-2H3/b19-12+.
What are the key properties of ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate?
ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate has a molecular weight of 301.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)phenyl]iminohexanoate is sourced from PubChem (CID 91047349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).