[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea

C16H13BrF3N3O2 — CID 168533054

IUPAC[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O2/c17-13-4-5-14(11(7-13)8-22-23-15(21)24)25-9-10-2-1-3-12(6-10)16(18,19)20/h1-8H,9H2,(H3,21,23,24)
InChIKeyBVNPVKBSZOEZAV-UHFFFAOYSA-N
MW416.20 g/mol
LogP4.05
Rot. Bonds5

About [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea

[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea (PubChem CID 168533054) has the molecular formula C16H13BrF3N3O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
PubChem CID168533054
Molecular FormulaC16H13BrF3N3O2
Molecular Weight416.20 g/mol
Exact Mass415.01
IUPAC Name[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O2/c17-13-4-5-14(11(7-13)8-22-23-15(21)24)25-9-10-2-1-3-12(6-10)16(18,19)20/h1-8H,9H2,(H3,21,23,24)
InChIKeyBVNPVKBSZOEZAV-UHFFFAOYSA-N
XLogP4.05
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 54.05
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

[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168534106
[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 1370223
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
N'-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8929888
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630162
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea (CID 168533054) is [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea is NC(=O)NN=Cc1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The InChIKey is BVNPVKBSZOEZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O2/c17-13-4-5-14(11(7-13)8-22-23-15(21)24)25-9-10-2-1-3-12(6-10)16(18,19)20/h1-8H,9H2,(H3,21,23,24).
What are the key properties of [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea has a molecular weight of 416.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).