ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate

C21H30F3NO2 — CID 11025460

IUPACethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate
SMILESCCCCCCC(/C=C/C(F)(F)F)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C21H30F3NO2/c1-3-5-6-10-13-19(14-15-21(22,23)24)25(17-20(26)27-4-2)16-18-11-8-7-9-12-18/h7-9,11-12,14-15,19H,3-6,10,13,16-17H2,1-2H3/b15-14+
InChIKeyZEMBTTLWKUAUPG-CCEZHUSRSA-N
MW385.47 g/mol
LogP5.51
Rot. Bonds12

About ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate

ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate (PubChem CID 11025460) has the molecular formula C21H30F3NO2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate
PubChem CID11025460
Molecular FormulaC21H30F3NO2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Nameethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate
SMILESCCCCCCC(/C=C/C(F)(F)F)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C21H30F3NO2/c1-3-5-6-10-13-19(14-15-21(22,23)24)25(17-20(26)27-4-2)16-18-11-8-7-9-12-18/h7-9,11-12,14-15,19H,3-6,10,13,16-17H2,1-2H3/b15-14+
InChIKeyZEMBTTLWKUAUPG-CCEZHUSRSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate (CID 11025460) is ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate is CCCCCCC(/C=C/C(F)(F)F)N(CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate?
The InChIKey is ZEMBTTLWKUAUPG-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H30F3NO2/c1-3-5-6-10-13-19(14-15-21(22,23)24)25(17-20(26)27-4-2)16-18-11-8-7-9-12-18/h7-9,11-12,14-15,19H,3-6,10,13,16-17H2,1-2H3/b15-14+.
What are the key properties of ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate?
ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate has a molecular weight of 385.47 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(E)-1,1,1-trifluorodec-2-en-4-yl]amino]acetate is sourced from PubChem (CID 11025460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).