2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine

C12H16FN3 — CID 62362594

IUPAC2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine
SMILESCCN(/C(N)=N/C1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3/c1-2-16(12(14)15-10-5-6-10)11-7-3-9(13)4-8-11/h3-4,7-8,10H,2,5-6H2,1H3,(H2,14,15)
InChIKeyLDEHHJXAFWINSJ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.13
Rot. Bonds3

About 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine

2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine (PubChem CID 62362594) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine
PubChem CID62362594
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine
SMILESCCN(/C(N)=N/C1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3/c1-2-16(12(14)15-10-5-6-10)11-7-3-9(13)4-8-11/h3-4,7-8,10H,2,5-6H2,1H3,(H2,14,15)
InChIKeyLDEHHJXAFWINSJ-UHFFFAOYSA-N
XLogP2.13
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine?
The IUPAC name of 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine (CID 62362594) is 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine is CCN(/C(N)=N/C1CC1)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine?
The InChIKey is LDEHHJXAFWINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-2-16(12(14)15-10-5-6-10)11-7-3-9(13)4-8-11/h3-4,7-8,10H,2,5-6H2,1H3,(H2,14,15).
What are the key properties of 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine?
2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine has a molecular weight of 221.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-ethyl-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 62362594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).