2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine

C9H9F3N4O2 — CID 168591591

IUPAC2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C9H9F3N4O2/c10-9(11,12)18-6-2-1-5(7(17)3-6)4-15-16-8(13)14/h1-4,17H,(H4,13,14,16)
InChIKeyUCZJQLYFQCTEMW-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.90
Rot. Bonds3

About 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine

2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine (PubChem CID 168591591) has the molecular formula C9H9F3N4O2 and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
PubChem CID168591591
Molecular FormulaC9H9F3N4O2
Molecular Weight262.19 g/mol
Exact Mass262.07
IUPAC Name2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C9H9F3N4O2/c10-9(11,12)18-6-2-1-5(7(17)3-6)4-15-16-8(13)14/h1-4,17H,(H4,13,14,16)
InChIKeyUCZJQLYFQCTEMW-UHFFFAOYSA-N
XLogP0.90
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine (CID 168591591) is 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is UCZJQLYFQCTEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2/c10-9(11,12)18-6-2-1-5(7(17)3-6)4-15-16-8(13)14/h1-4,17H,(H4,13,14,16).
What are the key properties of 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine has a molecular weight of 262.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).