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

C18H18F3N3O2 — CID 122096545

IUPAC2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\Cc1ccc(OC(F)F)c(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C18H18F3N3O2/c19-13-9-11(5-6-16(13)26-17(20)21)10-23-18(22)24-14-7-8-25-15-4-2-1-3-12(14)15/h1-6,9,14,17H,7-8,10H2,(H3,22,23,24)
InChIKeyJZOHLORRJPELFL-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.36
Rot. Bonds5

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

2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 122096545) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID122096545
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\Cc1ccc(OC(F)F)c(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C18H18F3N3O2/c19-13-9-11(5-6-16(13)26-17(20)21)10-23-18(22)24-14-7-8-25-15-4-2-1-3-12(14)15/h1-6,9,14,17H,7-8,10H2,(H3,22,23,24)
InChIKeyJZOHLORRJPELFL-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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119151917
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 122096545) is 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\Cc1ccc(OC(F)F)c(F)c1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is JZOHLORRJPELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-13-9-11(5-6-16(13)26-17(20)21)10-23-18(22)24-14-7-8-25-15-4-2-1-3-12(14)15/h1-6,9,14,17H,7-8,10H2,(H3,22,23,24).
What are the key properties of 2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[[4-(difluoromethoxy)-3-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-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 122096545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).