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

C18H19F3N4O2 — CID 111598450

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)11-27-16-6-5-12(9-23-16)10-24-17(22)25-14-7-8-26-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H3,22,24,25)
InChIKeyAOWRNMAKIVSANQ-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.95
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111598450) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111598450
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)11-27-16-6-5-12(9-23-16)10-24-17(22)25-14-7-8-26-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H3,22,24,25)
InChIKeyAOWRNMAKIVSANQ-UHFFFAOYSA-N
XLogP2.95
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111598479
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099166
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
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-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
N-(3,4-dihydro-2H-chromen-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
CID 126768267
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815201
2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140964

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111598450) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is AOWRNMAKIVSANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)11-27-16-6-5-12(9-23-16)10-24-17(22)25-14-7-8-26-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H3,22,24,25).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 380.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111598450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).