1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine

C13H16F3N3O — CID 110031035

IUPAC1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
SMILESCN(/C(N)=N/Cc1c(F)cccc1OC(F)F)C1CC1
InChIInChI=1S/C13H16F3N3O/c1-19(8-5-6-8)13(17)18-7-9-10(14)3-2-4-11(9)20-12(15)16/h2-4,8,12H,5-7H2,1H3,(H2,17,18)
InChIKeyDGYBBCUACISPNL-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.34
Rot. Bonds5

About 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine

1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine (PubChem CID 110031035) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
PubChem CID110031035
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
SMILESCN(/C(N)=N/Cc1c(F)cccc1OC(F)F)C1CC1
InChIInChI=1S/C13H16F3N3O/c1-19(8-5-6-8)13(17)18-7-9-10(14)3-2-4-11(9)20-12(15)16/h2-4,8,12H,5-7H2,1H3,(H2,17,18)
InChIKeyDGYBBCUACISPNL-UHFFFAOYSA-N
XLogP2.34
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.34
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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Related Compounds

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
CID 111498125
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111758049
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119151917
1-cyclopropyl-2-[2-(2-fluorophenoxy)butyl]-1-methylguanidine;hydroiodide
CID 110031022
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111758026
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine (CID 110031035) is 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine is CN(/C(N)=N/Cc1c(F)cccc1OC(F)F)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine?
The InChIKey is DGYBBCUACISPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-19(8-5-6-8)13(17)18-7-9-10(14)3-2-4-11(9)20-12(15)16/h2-4,8,12H,5-7H2,1H3,(H2,17,18).
What are the key properties of 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine?
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine has a molecular weight of 287.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 110031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).