[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea

C14H11F2N3O2 — CID 54511746

IUPAC[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H11F2N3O2/c15-10-5-11(16)7-13(6-10)21-12-3-1-9(2-4-12)8-18-19-14(17)20/h1-8H,(H3,17,19,20)
InChIKeyYJPVVRHMIMEGPY-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.76
Rot. Bonds4

About [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea

[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea (PubChem CID 54511746) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
PubChem CID54511746
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H11F2N3O2/c15-10-5-11(16)7-13(6-10)21-12-3-1-9(2-4-12)8-18-19-14(17)20/h1-8H,(H3,17,19,20)
InChIKeyYJPVVRHMIMEGPY-UHFFFAOYSA-N
XLogP2.76
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.76
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

[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753
[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54483879
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
[(Z)-[4-(4-methoxy-2,3,5-trimethylphenoxy)phenyl]methylideneamino]urea
CID 91503179
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
1-ethyl-3-[[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54299354
[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 6872564
aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde
CID 172950634
[(E)-benzylideneamino]urea
CID 6861419

Frequently Asked Questions

What is the IUPAC name of [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea (CID 54511746) is [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea?
The InChIKey is YJPVVRHMIMEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-10-5-11(16)7-13(6-10)21-12-3-1-9(2-4-12)8-18-19-14(17)20/h1-8H,(H3,17,19,20).
What are the key properties of [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea?
[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea has a molecular weight of 291.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 54511746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).