[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane

C15H19Cl2FN2O2 — CID 142421482

IUPAC[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane
SMILESCC.N/C(=N\OC(=O)CCl)C1CC(F)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H13Cl2FN2O2.C2H6/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-1-3-10(15)4-2-9;1-2/h1-4,8H,5-7H2,(H2,17,18);1-2H3
InChIKeyQTLXWRBEXILLLT-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.00
Rot. Bonds4

About [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane

[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane (PubChem CID 142421482) has the molecular formula C15H19Cl2FN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane.

Molecular Properties

Compound Name[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane
PubChem CID142421482
Molecular FormulaC15H19Cl2FN2O2
Molecular Weight349.23 g/mol
Exact Mass348.08
IUPAC Name[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane
SMILESCC.N/C(=N\OC(=O)CCl)C1CC(F)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H13Cl2FN2O2.C2H6/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-1-3-10(15)4-2-9;1-2/h1-4,8H,5-7H2,(H2,17,18);1-2H3
InChIKeyQTLXWRBEXILLLT-UHFFFAOYSA-N
XLogP4.00
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane?
The IUPAC name of [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane (CID 142421482) is [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane.
What is the SMILES notation for [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane?
The canonical SMILES for [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane is CC.N/C(=N\OC(=O)CCl)C1CC(F)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane?
The InChIKey is QTLXWRBEXILLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O2.C2H6/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-1-3-10(15)4-2-9;1-2/h1-4,8H,5-7H2,(H2,17,18);1-2H3.
What are the key properties of [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane?
[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane has a molecular weight of 349.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane is sourced from PubChem (CID 142421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).