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

C21H24F5N3O2 — CID 111857420

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C21H24F5N3O2/c1-27-20(29-11-17-3-2-4-18(9-17)31-13-19(22)23)28-10-15-5-7-16(8-6-15)12-30-14-21(24,25)26/h2-9,19H,10-14H2,1H3,(H2,27,28,29)
InChIKeyVDCWOQUJJDBZDQ-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.27
Rot. Bonds10

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

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857420) has the molecular formula C21H24F5N3O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857420
Molecular FormulaC21H24F5N3O2
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C21H24F5N3O2/c1-27-20(29-11-17-3-2-4-18(9-17)31-13-19(22)23)28-10-15-5-7-16(8-6-15)12-30-14-21(24,25)26/h2-9,19H,10-14H2,1H3,(H2,27,28,29)
InChIKeyVDCWOQUJJDBZDQ-UHFFFAOYSA-N
XLogP4.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
1-[(4-chlorophenyl)methyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857420) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1cccc(OCC(F)F)c1.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is VDCWOQUJJDBZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N3O2/c1-27-20(29-11-17-3-2-4-18(9-17)31-13-19(22)23)28-10-15-5-7-16(8-6-15)12-30-14-21(24,25)26/h2-9,19H,10-14H2,1H3,(H2,27,28,29).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 445.43 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).