(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine

C14H18F3N5O — CID 118045517

IUPAC(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
SMILESNC(=N\C1CCCC1)/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)23-11-7-5-10(6-8-11)21-13(19)22-12(18)20-9-3-1-2-4-9/h5-9H,1-4H2,(H5,18,19,20,21,22)
InChIKeyBOJDUOUADLLVCQ-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.57
Rot. Bonds3

About (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine

(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine (PubChem CID 118045517) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
PubChem CID118045517
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
SMILESNC(=N\C1CCCC1)/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)23-11-7-5-10(6-8-11)21-13(19)22-12(18)20-9-3-1-2-4-9/h5-9H,1-4H2,(H5,18,19,20,21,22)
InChIKeyBOJDUOUADLLVCQ-UHFFFAOYSA-N
XLogP2.57
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
CID 75012417
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120666068
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
1-[amino-[(6-fluoro-3-pyridinyl)amino]methylidene]-2-cyclobutylguanidine
CID 123628024
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120606178
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-cyclopentylguanidine
CID 88752390
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-amino-N-[4-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 64818115

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine?
The IUPAC name of (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine (CID 118045517) is (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine.
What is the SMILES notation for (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine?
The canonical SMILES for (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine is NC(=N\C1CCCC1)/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine?
The InChIKey is BOJDUOUADLLVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c15-14(16,17)23-11-7-5-10(6-8-11)21-13(19)22-12(18)20-9-3-1-2-4-9/h5-9H,1-4H2,(H5,18,19,20,21,22).
What are the key properties of (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine?
(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine has a molecular weight of 329.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine is sourced from PubChem (CID 118045517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).