2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C9H10F3N3O — CID 139746208

IUPAC2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15)
InChIKeyNTAPSIFPXFAAIQ-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.36
Rot. Bonds3

About 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 139746208) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID139746208
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15)
InChIKeyNTAPSIFPXFAAIQ-UHFFFAOYSA-N
XLogP1.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 139746208) is 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is NC(N)=NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is NTAPSIFPXFAAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15).
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 233.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 139746208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).