(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid

C14H15Cl2F3N2O5 — CID 87387442

IUPAC(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCO/N=C(/CCC(=O)O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/b16-11-;
InChIKeyKQUAUCLYMJUBMV-MWVRIADDSA-N
MW419.18 g/mol
LogP3.17
Rot. Bonds7

About (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid

(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87387442) has the molecular formula C14H15Cl2F3N2O5 and a molecular weight of 419.18 g/mol. Its IUPAC name is (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87387442
Molecular FormulaC14H15Cl2F3N2O5
Molecular Weight419.18 g/mol
Exact Mass418.03
IUPAC Name(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCO/N=C(/CCC(=O)O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/b16-11-;
InChIKeyKQUAUCLYMJUBMV-MWVRIADDSA-N
XLogP3.17
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid (CID 87387442) is (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid is NCCO/N=C(/CCC(=O)O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KQUAUCLYMJUBMV-MWVRIADDSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/b16-11-;.
What are the key properties of (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
(4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 419.18 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2-aminoethoxyimino)-4-(3,4-dichlorophenyl)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87387442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).