(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine

C17H24F3N5 — CID 21492926

IUPAC(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine
SMILESNC(=N\C1CCCCCCC1)/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N5/c18-17(19,20)12-8-10-14(11-9-12)24-16(22)25-15(21)23-13-6-4-2-1-3-5-7-13/h8-11,13H,1-7H2,(H5,21,22,23,24,25)
InChIKeyREJRWTDGWAAZMJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.86
Rot. Bonds2

About (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine

(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine (PubChem CID 21492926) has the molecular formula C17H24F3N5 and a molecular weight of 355.41 g/mol. Its IUPAC name is (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine
PubChem CID21492926
Molecular FormulaC17H24F3N5
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC Name(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine
SMILESNC(=N\C1CCCCCCC1)/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N5/c18-17(19,20)12-8-10-14(11-9-12)24-16(22)25-15(21)23-13-6-4-2-1-3-5-7-13/h8-11,13H,1-7H2,(H5,21,22,23,24,25)
InChIKeyREJRWTDGWAAZMJ-UHFFFAOYSA-N
XLogP3.86
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[(6-fluoro-3-pyridinyl)amino]methylidene]-2-cyclobutylguanidine
CID 123628024
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-cyclopentylguanidine
CID 88752390
(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
CID 21492920
2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378703
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
CID 176680198
N-[N'-(4-hydroxycyclohexyl)-N-[4-(trifluoromethyl)phenyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57383239
(1E)-1-[amino-(2,3,4,5,6-pentafluoroanilino)methylidene]-2-cyclopropylguanidine
CID 21492896
2-cyclobutyl-1-(4-ethylphenyl)guanidine
CID 119146745
N-cyclopentyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 18588731
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
CID 116515674
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine?
The IUPAC name of (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine (CID 21492926) is (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine.
What is the SMILES notation for (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine?
The canonical SMILES for (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine is NC(=N\C1CCCCCCC1)/N=C(\N)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine?
The InChIKey is REJRWTDGWAAZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5/c18-17(19,20)12-8-10-14(11-9-12)24-16(22)25-15(21)23-13-6-4-2-1-3-5-7-13/h8-11,13H,1-7H2,(H5,21,22,23,24,25).
What are the key properties of (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine?
(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine has a molecular weight of 355.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine is sourced from PubChem (CID 21492926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).