[[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea

C14H11ClFN3O2 — CID 54154576

IUPAC[[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O2/c15-12-7-9(8-18-19-14(17)20)1-6-13(12)21-11-4-2-10(16)3-5-11/h1-8H,(H3,17,19,20)
InChIKeyOKCZRYFCQPFZFF-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.27
Rot. Bonds4

About [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea

[[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea (PubChem CID 54154576) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
PubChem CID54154576
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Name[[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O2/c15-12-7-9(8-18-19-14(17)20)1-6-13(12)21-11-4-2-10(16)3-5-11/h1-8H,(H3,17,19,20)
InChIKeyOKCZRYFCQPFZFF-UHFFFAOYSA-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 [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea (CID 54154576) is [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The InChIKey is OKCZRYFCQPFZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c15-12-7-9(8-18-19-14(17)20)1-6-13(12)21-11-4-2-10(16)3-5-11/h1-8H,(H3,17,19,20).
What are the key properties of [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
[[3-chloro-4-(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 [[3-chloro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 54154576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).