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

C17H13F6N5 — CID 131998260

IUPAC1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccccc1C(F)(F)F)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F6N5/c18-16(19,20)13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyCDACUPWFKUDBRG-ZZULHHKVSA-N
MW401.31 g/mol
LogP4.00
Rot. Bonds4

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

1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine (PubChem CID 131998260) has the molecular formula C17H13F6N5 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine
PubChem CID131998260
Molecular FormulaC17H13F6N5
Molecular Weight401.31 g/mol
Exact Mass401.11
IUPAC Name1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccccc1C(F)(F)F)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F6N5/c18-16(19,20)13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)17(21,22)23/h1-10H,(H3,24,27,28)/b25-9+,26-10+
InChIKeyCDACUPWFKUDBRG-ZZULHHKVSA-N
XLogP4.00
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.00
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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Related Compounds

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-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 164928810
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
1,2-bis[(2-bromophenyl)methylideneamino]guanidine;hydrochloride
CID 140813721
1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 172918115
1,1-diphenyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]methanimine
CID 2460827
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1,2-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]guanidine
CID 136632894
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
N-[[2-(trifluoromethyl)phenyl]methylideneamino]decanamide
CID 5075472

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine (CID 131998260) is 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine is N/C(=N\N=C\c1ccccc1C(F)(F)F)N/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The InChIKey is CDACUPWFKUDBRG-ZZULHHKVSA-N. The full InChI is InChI=1S/C17H13F6N5/c18-16(19,20)13-7-3-1-5-11(13)9-25-27-15(24)28-26-10-12-6-2-4-8-14(12)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-(trifluoromethyl)phenyl]methylideneamino]guanidine?
1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine has a molecular weight of 401.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 131998260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).