[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea

C15H11F3N4O4 — CID 56726663

IUPAC[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O4/c16-15(17,18)10-4-5-13(12(7-10)22(24)25)26-11-3-1-2-9(6-11)8-20-21-14(19)23/h1-8H,(H3,19,21,23)/b20-8+
InChIKeySPNFTEAPZVXZNV-DNTJNYDQSA-N
MW368.27 g/mol
LogP3.41
Rot. Bonds5

About [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea

[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea (PubChem CID 56726663) has the molecular formula C15H11F3N4O4 and a molecular weight of 368.27 g/mol. Its IUPAC name is [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
PubChem CID56726663
Molecular FormulaC15H11F3N4O4
Molecular Weight368.27 g/mol
Exact Mass368.07
IUPAC Name[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O4/c16-15(17,18)10-4-5-13(12(7-10)22(24)25)26-11-3-1-2-9(6-11)8-20-21-14(19)23/h1-8H,(H3,19,21,23)/b20-8+
InChIKeySPNFTEAPZVXZNV-DNTJNYDQSA-N
XLogP3.41
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126321966
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 3944359
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126207679
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 5335969
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
CID 126044338
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082813
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea (CID 56726663) is [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea is NC(=O)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea?
The InChIKey is SPNFTEAPZVXZNV-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H11F3N4O4/c16-15(17,18)10-4-5-13(12(7-10)22(24)25)26-11-3-1-2-9(6-11)8-20-21-14(19)23/h1-8H,(H3,19,21,23)/b20-8+.
What are the key properties of [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea?
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea has a molecular weight of 368.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 56726663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).