2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

C14H20F3N3O3S — CID 109472101

IUPAC2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F
InChIInChI=1S/C14H20F3N3O3S/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyREKHTSWWNGEMCB-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.59
Rot. Bonds7

About 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472101) has the molecular formula C14H20F3N3O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472101
Molecular FormulaC14H20F3N3O3S
Molecular Weight367.39 g/mol
Exact Mass367.12
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F
InChIInChI=1S/C14H20F3N3O3S/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyREKHTSWWNGEMCB-UHFFFAOYSA-N
XLogP1.59
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613909
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835874
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111833965
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111833964
2-methyl-3-(methylamino)-N-[2-(4-methylsulfonylphenoxy)ethyl]propanamide
CID 119777480
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472101) is 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is REKHTSWWNGEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3S/c1-18-13(19-8-7-14(15,16)17)20-9-10-23-11-3-5-12(6-4-11)24(2,21)22/h3-6H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 367.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).