2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine

C15H11F3N6O5 — CID 168591258

IUPAC2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11F3N6O5/c16-15(17,18)9-5-11(23(25)26)13(12(6-9)24(27)28)29-10-3-1-8(2-4-10)7-21-22-14(19)20/h1-7H,(H4,19,20,22)
InChIKeyYQFIXZIWIRYZHN-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.92
Rot. Bonds6

About 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine

2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine (PubChem CID 168591258) has the molecular formula C15H11F3N6O5 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
PubChem CID168591258
Molecular FormulaC15H11F3N6O5
Molecular Weight412.28 g/mol
Exact Mass412.07
IUPAC Name2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11F3N6O5/c16-15(17,18)9-5-11(23(25)26)13(12(6-9)24(27)28)29-10-3-1-8(2-4-10)7-21-22-14(19)20/h1-7H,(H4,19,20,22)
InChIKeyYQFIXZIWIRYZHN-UHFFFAOYSA-N
XLogP2.92
TPSA172.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574677
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880613
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
CID 126044338
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
2-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]guanidine
CID 168591058
2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
CID 86278990
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine (CID 168591258) is 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine?
The InChIKey is YQFIXZIWIRYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O5/c16-15(17,18)9-5-11(23(25)26)13(12(6-9)24(27)28)29-10-3-1-8(2-4-10)7-21-22-14(19)20/h1-7H,(H4,19,20,22).
What are the key properties of 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine?
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine has a molecular weight of 412.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).