but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate

C14H14F3NO3 — CID 102519384

IUPACbut-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESC=CCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-4-9-21-13(19)12(14(15,16)17)18-10-5-7-11(20-2)8-6-10/h3,5-8H,1,4,9H2,2H3/b18-12+
InChIKeyUHIGFWOWZLTTJN-LDADJPATSA-N
MW301.26 g/mol
LogP3.45
Rot. Bonds6

About but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate

but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (PubChem CID 102519384) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.

Molecular Properties

Compound Namebut-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
PubChem CID102519384
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namebut-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESC=CCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-4-9-21-13(19)12(14(15,16)17)18-10-5-7-11(20-2)8-6-10/h3,5-8H,1,4,9H2,2H3/b18-12+
InChIKeyUHIGFWOWZLTTJN-LDADJPATSA-N
XLogP3.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The IUPAC name of but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (CID 102519384) is but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.
What is the SMILES notation for but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The canonical SMILES for but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is C=CCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The InChIKey is UHIGFWOWZLTTJN-LDADJPATSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-4-9-21-13(19)12(14(15,16)17)18-10-5-7-11(20-2)8-6-10/h3,5-8H,1,4,9H2,2H3/b18-12+.
What are the key properties of but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate has a molecular weight of 301.26 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is sourced from PubChem (CID 102519384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).