1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H19F4N3O — CID 111264723

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1F
InChIInChI=1S/C14H19F4N3O/c1-19-13(20-7-4-8-22-10-14(16,17)18)21-9-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H2,19,20,21)
InChIKeyBMXLWNJVVFPKAW-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.46
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111264723) has the molecular formula C14H19F4N3O and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111264723
Molecular FormulaC14H19F4N3O
Molecular Weight321.32 g/mol
Exact Mass321.15
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1F
InChIInChI=1S/C14H19F4N3O/c1-19-13(20-7-4-8-22-10-14(16,17)18)21-9-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H2,19,20,21)
InChIKeyBMXLWNJVVFPKAW-UHFFFAOYSA-N
XLogP2.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111850919
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111264723) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is BMXLWNJVVFPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O/c1-19-13(20-7-4-8-22-10-14(16,17)18)21-9-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 321.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111264723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).