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

C15H19F4N3 — CID 109474139

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CC1c1ccccc1F
InChIInChI=1S/C15H19F4N3/c1-2-20-14(21-8-7-15(17,18)19)22-13-9-11(13)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H2,20,21,22)
InChIKeyOXJZSXPWHCEEPC-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.19
Rot. Bonds5

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

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474139) has the molecular formula C15H19F4N3 and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474139
Molecular FormulaC15H19F4N3
Molecular Weight317.33 g/mol
Exact Mass317.15
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NC1CC1c1ccccc1F
InChIInChI=1S/C15H19F4N3/c1-2-20-14(21-8-7-15(17,18)19)22-13-9-11(13)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H2,20,21,22)
InChIKeyOXJZSXPWHCEEPC-UHFFFAOYSA-N
XLogP3.19
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405667
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941155
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715553
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893866
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670502
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109474139) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NC1CC1c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is OXJZSXPWHCEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3/c1-2-20-14(21-8-7-15(17,18)19)22-13-9-11(13)10-5-3-4-6-12(10)16/h3-6,11,13H,2,7-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 317.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).