2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C18H18F3N3O2 — CID 119151917

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\Cc1c(F)cccc1OC(F)F)NC1CCOc2ccccc21
InChIInChI=1S/C18H18F3N3O2/c19-13-5-3-7-16(26-17(20)21)12(13)10-23-18(22)24-14-8-9-25-15-6-2-1-4-11(14)15/h1-7,14,17H,8-10H2,(H3,22,23,24)
InChIKeyQPSFESSVLWTZDV-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.36
Rot. Bonds5

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 119151917) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID119151917
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\Cc1c(F)cccc1OC(F)F)NC1CCOc2ccccc21
InChIInChI=1S/C18H18F3N3O2/c19-13-5-3-7-16(26-17(20)21)12(13)10-23-18(22)24-14-8-9-25-15-6-2-1-4-11(14)15/h1-7,14,17H,8-10H2,(H3,22,23,24)
InChIKeyQPSFESSVLWTZDV-UHFFFAOYSA-N
XLogP3.36
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140964
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111803254
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 119151917) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\Cc1c(F)cccc1OC(F)F)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is QPSFESSVLWTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-13-5-3-7-16(26-17(20)21)12(13)10-23-18(22)24-14-8-9-25-15-6-2-1-4-11(14)15/h1-7,14,17H,8-10H2,(H3,22,23,24).
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 365.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 119151917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).