1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine

C17H20FN3 — CID 174396173

IUPAC1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1F
InChIInChI=1S/C17H20FN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20)
InChIKeyBVECOIIHIGQWOR-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.98
Rot. Bonds4

About 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine

1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine (PubChem CID 174396173) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
PubChem CID174396173
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1F
InChIInChI=1S/C17H20FN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20)
InChIKeyBVECOIIHIGQWOR-UHFFFAOYSA-N
XLogP3.98
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine?
The IUPAC name of 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine (CID 174396173) is 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(CC)c1)c1cc(CC)ccc1F.
What is the InChIKey of 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine?
The InChIKey is BVECOIIHIGQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-3-12-6-5-7-14(10-12)21(17(19)20)16-11-13(4-2)8-9-15(16)18/h5-11H,3-4H2,1-2H3,(H3,19,20).
What are the key properties of 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine?
1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine has a molecular weight of 285.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 174396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).