ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate

C19H23Cl3FNO3 — CID 46868020

IUPACethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate
SMILESCCCCC[C@@H](NC(=O)C(Cl)(Cl)Cl)/C(=C\c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C19H23Cl3FNO3/c1-3-5-6-7-16(24-18(26)19(20,21)22)15(17(25)27-4-2)12-13-8-10-14(23)11-9-13/h8-12,16H,3-7H2,1-2H3,(H,24,26)/b15-12+/t16-/m1/s1
InChIKeyKSGOPUYAYFNLKV-ASNKMWSDSA-N
MW438.75 g/mol
LogP5.21
Rot. Bonds9

About ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate

ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate (PubChem CID 46868020) has the molecular formula C19H23Cl3FNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate.

Molecular Properties

Compound Nameethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate
PubChem CID46868020
Molecular FormulaC19H23Cl3FNO3
Molecular Weight438.75 g/mol
Exact Mass437.07
IUPAC Nameethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate
SMILESCCCCC[C@@H](NC(=O)C(Cl)(Cl)Cl)/C(=C\c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C19H23Cl3FNO3/c1-3-5-6-7-16(24-18(26)19(20,21)22)15(17(25)27-4-2)12-13-8-10-14(23)11-9-13/h8-12,16H,3-7H2,1-2H3,(H,24,26)/b15-12+/t16-/m1/s1
InChIKeyKSGOPUYAYFNLKV-ASNKMWSDSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate?
The IUPAC name of ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate (CID 46868020) is ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate.
What is the SMILES notation for ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate?
The canonical SMILES for ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate is CCCCC[C@@H](NC(=O)C(Cl)(Cl)Cl)/C(=C\c1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate?
The InChIKey is KSGOPUYAYFNLKV-ASNKMWSDSA-N. The full InChI is InChI=1S/C19H23Cl3FNO3/c1-3-5-6-7-16(24-18(26)19(20,21)22)15(17(25)27-4-2)12-13-8-10-14(23)11-9-13/h8-12,16H,3-7H2,1-2H3,(H,24,26)/b15-12+/t16-/m1/s1.
What are the key properties of ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate?
ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate has a molecular weight of 438.75 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate is sourced from PubChem (CID 46868020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).