(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate

C14H13Cl2F3N2O4 — CID 173069723

IUPAC(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate
SMILESNCCON=C(CCC(=O)OC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N2O4/c15-9-2-1-8(7-10(9)16)11(21-24-6-5-20)3-4-12(22)25-13(23)14(17,18)19/h1-2,7H,3-6,20H2
InChIKeyQYENZCZVEOCCOV-UHFFFAOYSA-N
MW401.17 g/mol
LogP3.09
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate

(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate (PubChem CID 173069723) has the molecular formula C14H13Cl2F3N2O4 and a molecular weight of 401.17 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate
PubChem CID173069723
Molecular FormulaC14H13Cl2F3N2O4
Molecular Weight401.17 g/mol
Exact Mass400.02
IUPAC Name(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate
SMILESNCCON=C(CCC(=O)OC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N2O4/c15-9-2-1-8(7-10(9)16)11(21-24-6-5-20)3-4-12(22)25-13(23)14(17,18)19/h1-2,7H,3-6,20H2
InChIKeyQYENZCZVEOCCOV-UHFFFAOYSA-N
XLogP3.09
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate (CID 173069723) is (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate is NCCON=C(CCC(=O)OC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate?
The InChIKey is QYENZCZVEOCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2O4/c15-9-2-1-8(7-10(9)16)11(21-24-6-5-20)3-4-12(22)25-13(23)14(17,18)19/h1-2,7H,3-6,20H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate?
(2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate has a molecular weight of 401.17 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoate is sourced from PubChem (CID 173069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).