1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C20H23F4N3O — CID 111396529

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H23F4N3O/c1-25-19(26-10-9-15-3-2-4-18(21)11-15)27-12-16-5-7-17(8-6-16)13-28-14-20(22,23)24/h2-8,11H,9-10,12-14H2,1H3,(H2,25,26,27)
InChIKeyFWEWUSUPEQBTAG-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.81
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111396529) has the molecular formula C20H23F4N3O and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111396529
Molecular FormulaC20H23F4N3O
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H23F4N3O/c1-25-19(26-10-9-15-3-2-4-18(21)11-15)27-12-16-5-7-17(8-6-16)13-28-14-20(22,23)24/h2-8,11H,9-10,12-14H2,1H3,(H2,25,26,27)
InChIKeyFWEWUSUPEQBTAG-UHFFFAOYSA-N
XLogP3.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.81
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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111395083
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111395082
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111396529) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is FWEWUSUPEQBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O/c1-25-19(26-10-9-15-3-2-4-18(21)11-15)27-12-16-5-7-17(8-6-16)13-28-14-20(22,23)24/h2-8,11H,9-10,12-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 397.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111396529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).