ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate

C18H22F3NO3 — CID 25018193

IUPACethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-2-24-16(23)12-13-22-17(18(19,20)21)25-14-8-4-7-11-15-9-5-3-6-10-15/h3-6,8-10H,2,7,11-14H2,1H3/b8-4+,22-17+
InChIKeyTZLMNCVWPKZQRD-YZSNMBILSA-N
MW357.37 g/mol
LogP4.11
Rot. Bonds9

About ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate

ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate (PubChem CID 25018193) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate
PubChem CID25018193
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nameethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-2-24-16(23)12-13-22-17(18(19,20)21)25-14-8-4-7-11-15-9-5-3-6-10-15/h3-6,8-10H,2,7,11-14H2,1H3/b8-4+,22-17+
InChIKeyTZLMNCVWPKZQRD-YZSNMBILSA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
[(E,2R)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524508
[(E,2S)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524514
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
CID 135078715
[(E)-3-methyl-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-hexylethanimidate
CID 135078800
[(E)-but-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 135079880
[(E)-4-methylpent-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 135079972
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-hexylethanimidate
CID 135079973
[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 139250970
[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250973
[(E)-hex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250974
[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 139250978

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate?
The IUPAC name of ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate (CID 25018193) is ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate?
The canonical SMILES for ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate is CCOC(=O)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate?
The InChIKey is TZLMNCVWPKZQRD-YZSNMBILSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-2-24-16(23)12-13-22-17(18(19,20)21)25-14-8-4-7-11-15-9-5-3-6-10-15/h3-6,8-10H,2,7,11-14H2,1H3/b8-4+,22-17+.
What are the key properties of ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate?
ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate has a molecular weight of 357.37 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate is sourced from PubChem (CID 25018193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).