2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine

C9H12ClFN4O — CID 95457943

IUPAC2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine
SMILESNC(N)=NNCCOc1ccc(F)cc1Cl
InChIInChI=1S/C9H12ClFN4O/c10-7-5-6(11)1-2-8(7)16-4-3-14-15-9(12)13/h1-2,5,14H,3-4H2,(H4,12,13,15)
InChIKeyRMPPJOSKSRFVCB-UHFFFAOYSA-N
MW246.67 g/mol
LogP0.64
Rot. Bonds5

About 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine

2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine (PubChem CID 95457943) has the molecular formula C9H12ClFN4O and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine
PubChem CID95457943
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine
SMILESNC(N)=NNCCOc1ccc(F)cc1Cl
InChIInChI=1S/C9H12ClFN4O/c10-7-5-6(11)1-2-8(7)16-4-3-14-15-9(12)13/h1-2,5,14H,3-4H2,(H4,12,13,15)
InChIKeyRMPPJOSKSRFVCB-UHFFFAOYSA-N
XLogP0.64
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine (CID 95457943) is 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine is NC(N)=NNCCOc1ccc(F)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine?
The InChIKey is RMPPJOSKSRFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O/c10-7-5-6(11)1-2-8(7)16-4-3-14-15-9(12)13/h1-2,5,14H,3-4H2,(H4,12,13,15).
What are the key properties of 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine?
2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine has a molecular weight of 246.67 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenoxy)ethylamino]guanidine is sourced from PubChem (CID 95457943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).