2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine

C9H7F5N4O — CID 168591694

IUPAC2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H7F5N4O/c10-5-2-1-4(3-17-18-8(15)16)6(11)7(5)19-9(12,13)14/h1-3H,(H4,15,16,18)
InChIKeyAIRICJBOXWDAAT-UHFFFAOYSA-N
MW282.17 g/mol
LogP1.47
Rot. Bonds3

About 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine

2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine (PubChem CID 168591694) has the molecular formula C9H7F5N4O and a molecular weight of 282.17 g/mol. Its IUPAC name is 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine
PubChem CID168591694
Molecular FormulaC9H7F5N4O
Molecular Weight282.17 g/mol
Exact Mass282.05
IUPAC Name2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H7F5N4O/c10-5-2-1-4(3-17-18-8(15)16)6(11)7(5)19-9(12,13)14/h1-3H,(H4,15,16,18)
InChIKeyAIRICJBOXWDAAT-UHFFFAOYSA-N
XLogP1.47
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine (CID 168591694) is 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(F)c(OC(F)(F)F)c1F.
What is the InChIKey of 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is AIRICJBOXWDAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N4O/c10-5-2-1-4(3-17-18-8(15)16)6(11)7(5)19-9(12,13)14/h1-3H,(H4,15,16,18).
What are the key properties of 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine has a molecular weight of 282.17 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).