N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine

C9H9ClFNO2 — CID 87389000

IUPACN-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine
SMILESCCOc1c(F)cc(C=NO)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-14-9-7(10)3-6(5-12-13)4-8(9)11/h3-5,13H,2H2,1H3
InChIKeyOTAOLIQBHWGMFS-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.69
Rot. Bonds3

About N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine

N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine (PubChem CID 87389000) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine
PubChem CID87389000
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC NameN-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine
SMILESCCOc1c(F)cc(C=NO)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-14-9-7(10)3-6(5-12-13)4-8(9)11/h3-5,13H,2H2,1H3
InChIKeyOTAOLIQBHWGMFS-UHFFFAOYSA-N
XLogP2.69
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine (CID 87389000) is N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine is CCOc1c(F)cc(C=NO)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine?
The InChIKey is OTAOLIQBHWGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-2-14-9-7(10)3-6(5-12-13)4-8(9)11/h3-5,13H,2H2,1H3.
What are the key properties of N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine?
N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine has a molecular weight of 217.63 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-fluorophenyl)methylidene]hydroxylamine is sourced from PubChem (CID 87389000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).