1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine

C17H13F6N5O2 — CID 21497899

IUPAC1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESN/C(=N/N=C/c1ccc(OC(F)(F)F)cc1)N/N=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)30-17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyQDAGAQGBYYXRMY-ZZULHHKVSA-N
MW433.31 g/mol
LogP3.76
Rot. Bonds6

About 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine

1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine (PubChem CID 21497899) has the molecular formula C17H13F6N5O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
PubChem CID21497899
Molecular FormulaC17H13F6N5O2
Molecular Weight433.31 g/mol
Exact Mass433.10
IUPAC Name1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
SMILESN/C(=N/N=C/c1ccc(OC(F)(F)F)cc1)N/N=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)30-17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyQDAGAQGBYYXRMY-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)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride
CID 172944870
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
CID 172983389

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine (CID 21497899) is 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine is N/C(=N/N=C/c1ccc(OC(F)(F)F)cc1)N/N=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is QDAGAQGBYYXRMY-ZZULHHKVSA-N. The full InChI is InChI=1S/C17H13F6N5O2/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)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)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine?
1,2-bis[(E)-[4-(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)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 21497899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).