[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate

C10H10ClFN2O2 — CID 169368794

IUPAC[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(/N=C(/N)CCl)c1
InChIInChI=1S/C10H10ClFN2O2/c1-6(15)16-7-2-3-8(12)9(4-7)14-10(13)5-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyNDLQKNVYBVAJDF-UHFFFAOYSA-N
MW244.65 g/mol
LogP1.98
Rot. Bonds3

About [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate

[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate (PubChem CID 169368794) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
PubChem CID169368794
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Name[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(/N=C(/N)CCl)c1
InChIInChI=1S/C10H10ClFN2O2/c1-6(15)16-7-2-3-8(12)9(4-7)14-10(13)5-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyNDLQKNVYBVAJDF-UHFFFAOYSA-N
XLogP1.98
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 51.98
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate?
The IUPAC name of [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate (CID 169368794) is [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate.
What is the SMILES notation for [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate?
The canonical SMILES for [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate is CC(=O)Oc1ccc(F)c(/N=C(/N)CCl)c1.
What is the InChIKey of [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate?
The InChIKey is NDLQKNVYBVAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c1-6(15)16-7-2-3-8(12)9(4-7)14-10(13)5-11/h2-4H,5H2,1H3,(H2,13,14).
What are the key properties of [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate?
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate has a molecular weight of 244.65 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate is sourced from PubChem (CID 169368794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).