[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

C15H13ClFN3O2 — CID 168532102

IUPAC[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H13ClFN3O2/c16-12-4-3-11(14(17)7-12)9-22-13-5-1-10(2-6-13)8-19-20-15(18)21/h1-8H,9H2,(H3,18,20,21)
InChIKeyMOGMVXWYNWTXNP-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.06
Rot. Bonds5

About [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 168532102) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID168532102
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Name[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H13ClFN3O2/c16-12-4-3-11(14(17)7-12)9-22-13-5-1-10(2-6-13)8-19-20-15(18)21/h1-8H,9H2,(H3,18,20,21)
InChIKeyMOGMVXWYNWTXNP-UHFFFAOYSA-N
XLogP3.06
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.06
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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Related Compounds

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CID 9816959
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CID 9673903
2-[[4-(2,4-Dichlorobenzyl)oxybenzylidene]amino]guanidine
CID 9586497
(2E)-2-{3-[(4-fluorobenzyl)oxy]benzylidene}hydrazinecarboxamide
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N''-{4-[(4-chlorobenzyl)oxy]benzylidene}carbonohydrazonic diamide
CID 5942255
[[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea
CID 6876815
Ethyl 2-{2-[(4-chlorobenzyl)oxy]benzylidene}hydrazinecarboxylate
CID 9564968
N''-{4-[(2-chlorobenzyl)oxy]benzylidene}carbonohydrazonic diamide
CID 9586311
4-[(3-Chlorobenzyl)oxy]benzaldehyde semicarbazone
CID 6872676
N'-(4-Chlorobenzylidene)-2-(4-propylphenoxy)acetohydrazide
CID 5410624
4-((4-Methylbenzyl)oxy)benzaldehyde semicarbazone
CID 6872761

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (CID 168532102) is [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is MOGMVXWYNWTXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c16-12-4-3-11(14(17)7-12)9-22-13-5-1-10(2-6-13)8-19-20-15(18)21/h1-8H,9H2,(H3,18,20,21).
What are the key properties of [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 321.74 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168532102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).