1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine

C15H21F4N3O — CID 111990669

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F4N3O/c1-3-20-14(21-9-8-15(17,18)19)22-10-13(23-2)11-4-6-12(16)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyBOGTUWQMEHJQPU-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.02
Rot. Bonds7

About 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111990669) has the molecular formula C15H21F4N3O and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111990669
Molecular FormulaC15H21F4N3O
Molecular Weight335.35 g/mol
Exact Mass335.16
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F4N3O/c1-3-20-14(21-9-8-15(17,18)19)22-10-13(23-2)11-4-6-12(16)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyBOGTUWQMEHJQPU-UHFFFAOYSA-N
XLogP3.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.02
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-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085
1-(4-ethoxybutyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111714048
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713825
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111713844
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778609
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111990669) is 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(OC)c1ccc(F)cc1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BOGTUWQMEHJQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O/c1-3-20-14(21-9-8-15(17,18)19)22-10-13(23-2)11-4-6-12(16)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 335.35 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111990669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).