1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine

C17H13F6N5O2 — CID 164928810

IUPAC1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccccc1OC(F)(F)F)N/N=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)30-17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyFQLSXXZGEJOHJD-ZZULHHKVSA-N
MW433.31 g/mol
LogP3.76
Rot. Bonds6

About 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine

1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine (PubChem CID 164928810) has the molecular formula C17H13F6N5O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine
PubChem CID164928810
Molecular FormulaC17H13F6N5O2
Molecular Weight433.31 g/mol
Exact Mass433.10
IUPAC Name1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccccc1OC(F)(F)F)N/N=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)30-17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyFQLSXXZGEJOHJD-ZZULHHKVSA-N
XLogP3.76
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 131998260
1,2-bis[(2-fluorophenyl)methylideneamino]guanidine
CID 5114964
1-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(Z)-(2-hydroxyphenyl)methylideneamino]guanidine
CID 136795111
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
1,2-bis[(2-bromophenyl)methylideneamino]guanidine;hydrochloride
CID 140813721
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 172918115
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine
CID 136742284
1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
CID 137153596
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine;hydrochloride
CID 172935906
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine;hydrochloride
CID 135915344

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine (CID 164928810) is 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine is N/C(=N\N=C\c1ccccc1OC(F)(F)F)N/N=C/c1ccccc1OC(F)(F)F.
What is the InChIKey of 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is FQLSXXZGEJOHJD-ZZULHHKVSA-N. The full InChI is InChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)30-17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+.
What are the key properties of 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine has a molecular weight of 433.31 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 164928810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).