[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea

C14H11ClFN3O2 — CID 10781086

IUPAC[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H11ClFN3O2/c15-12-7-10(16)3-6-13(12)21-11-4-1-9(2-5-11)8-18-19-14(17)20/h1-8H,(H3,17,19,20)/b18-8+
InChIKeyPBMYGBVDLKMNHS-QGMBQPNBSA-N
MW307.71 g/mol
LogP3.27
Rot. Bonds4

About [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea

[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea (PubChem CID 10781086) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea
PubChem CID10781086
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Name[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H11ClFN3O2/c15-12-7-10(16)3-6-13(12)21-11-4-1-9(2-5-11)8-18-19-14(17)20/h1-8H,(H3,17,19,20)/b18-8+
InChIKeyPBMYGBVDLKMNHS-QGMBQPNBSA-N
XLogP3.27
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea (CID 10781086) is [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea is NC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea?
The InChIKey is PBMYGBVDLKMNHS-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c15-12-7-10(16)3-6-13(12)21-11-4-1-9(2-5-11)8-18-19-14(17)20/h1-8H,(H3,17,19,20)/b18-8+.
What are the key properties of [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea?
[(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea has a molecular weight of 307.71 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(2-chloro-4-fluorophenoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 10781086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).