[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

C16H13FN4O2 — CID 168533209

IUPAC[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESN#Cc1ccc(COc2cccc(C=NNC(N)=O)c2)c(F)c1
InChIInChI=1S/C16H13FN4O2/c17-15-7-11(8-18)4-5-13(15)10-23-14-3-1-2-12(6-14)9-20-21-16(19)22/h1-7,9H,10H2,(H3,19,21,22)
InChIKeyZYEWRNCHUJSASJ-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.28
Rot. Bonds5

About [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea

[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 168533209) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID168533209
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
SMILESN#Cc1ccc(COc2cccc(C=NNC(N)=O)c2)c(F)c1
InChIInChI=1S/C16H13FN4O2/c17-15-7-11(8-18)4-5-13(15)10-23-14-3-1-2-12(6-14)9-20-21-16(19)22/h1-7,9H,10H2,(H3,19,21,22)
InChIKeyZYEWRNCHUJSASJ-UHFFFAOYSA-N
XLogP2.28
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[[3-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532086
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 6872564
[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
CID 168533217
2-(4-cyanophenoxy)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2392759
N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 127052117
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
N-(4-cyanophenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19660375
4-chloro-N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195239
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea (CID 168533209) is [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is N#Cc1ccc(COc2cccc(C=NNC(N)=O)c2)c(F)c1.
What is the InChIKey of [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is ZYEWRNCHUJSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-15-7-11(8-18)4-5-13(15)10-23-14-3-1-2-12(6-14)9-20-21-16(19)22/h1-7,9H,10H2,(H3,19,21,22).
What are the key properties of [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea?
[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 312.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).