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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Related Compounds

ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
(4-but-3-enoxyphenyl)-(4-methoxyphenyl)diazene
CID 71359272
ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
CID 102255804
1,1,1-trifluoro-N-(4-methoxyphenyl)propan-2-imine
CID 14116536
[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
CID 135079006
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
CID 71473221
2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
CID 62031391
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
CID 135079009
methyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 11659050
2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidoyl cyanide
CID 102573910
methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465

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).