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

C14H11F2N3O2 — CID 54483879

IUPAC[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H11F2N3O2/c15-10-2-4-11(5-3-10)21-13-6-1-9(7-12(13)16)8-18-19-14(17)20/h1-8H,(H3,17,19,20)
InChIKeyXQXULNQXVBBKEB-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.76
Rot. Bonds4

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

[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea (PubChem CID 54483879) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
PubChem CID54483879
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H11F2N3O2/c15-10-2-4-11(5-3-10)21-13-6-1-9(7-12(13)16)8-18-19-14(17)20/h1-8H,(H3,17,19,20)
InChIKeyXQXULNQXVBBKEB-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

[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
CID 54511746
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylideneamino]urea
CID 168532494
[[4-[(3,4-difluorophenyl)methoxy]-3-fluorophenyl]methylideneamino]urea
CID 168532203
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 8979924
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
[[3-(3-fluoro-4-methoxyphenyl)phenyl]methylideneamino]urea
CID 168532493
[(Z)-[4-(4-methoxy-2,3,5-trimethylphenoxy)phenyl]methylideneamino]urea
CID 91503179

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea (CID 54483879) is [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
The InChIKey is XQXULNQXVBBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-10-2-4-11(5-3-10)21-13-6-1-9(7-12(13)16)8-18-19-14(17)20/h1-8H,(H3,17,19,20).
What are the key properties of [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea?
[[3-fluoro-4-(4-fluorophenoxy)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 [[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 54483879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).