2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine

C12H18FN3 — CID 62361486

IUPAC2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine
SMILESCN(/C(N)=N/C(C)(C)C)c1ccccc1F
InChIInChI=1S/C12H18FN3/c1-12(2,3)15-11(14)16(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H2,14,15)
InChIKeyZZUSZRHALRJVFW-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.38
Rot. Bonds1

About 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine

2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine (PubChem CID 62361486) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine
PubChem CID62361486
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine
SMILESCN(/C(N)=N/C(C)(C)C)c1ccccc1F
InChIInChI=1S/C12H18FN3/c1-12(2,3)15-11(14)16(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H2,14,15)
InChIKeyZZUSZRHALRJVFW-UHFFFAOYSA-N
XLogP2.38
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.38
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-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine?
The IUPAC name of 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine (CID 62361486) is 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine is CN(/C(N)=N/C(C)(C)C)c1ccccc1F.
What is the InChIKey of 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine?
The InChIKey is ZZUSZRHALRJVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-12(2,3)15-11(14)16(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H2,14,15).
What are the key properties of 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine?
2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine has a molecular weight of 223.29 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 62361486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).