2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine

C13H16ClF2N3O — CID 110031037

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/Cc1cc(Cl)ccc1OC(F)F)C1CC1
InChIInChI=1S/C13H16ClF2N3O/c1-19(10-3-4-10)13(17)18-7-8-6-9(14)2-5-11(8)20-12(15)16/h2,5-6,10,12H,3-4,7H2,1H3,(H2,17,18)
InChIKeyGDJKTTLJEATUJV-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.85
Rot. Bonds5

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 110031037) has the molecular formula C13H16ClF2N3O and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine
PubChem CID110031037
Molecular FormulaC13H16ClF2N3O
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/Cc1cc(Cl)ccc1OC(F)F)C1CC1
InChIInChI=1S/C13H16ClF2N3O/c1-19(10-3-4-10)13(17)18-7-8-6-9(14)2-5-11(8)20-12(15)16/h2,5-6,10,12H,3-4,7H2,1H3,(H2,17,18)
InChIKeyGDJKTTLJEATUJV-UHFFFAOYSA-N
XLogP2.85
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine (CID 110031037) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine is CN(/C(N)=N/Cc1cc(Cl)ccc1OC(F)F)C1CC1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is GDJKTTLJEATUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O/c1-19(10-3-4-10)13(17)18-7-8-6-9(14)2-5-11(8)20-12(15)16/h2,5-6,10,12H,3-4,7H2,1H3,(H2,17,18).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 303.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 110031037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).