1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H17F3IN3O — CID 119146600

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCC(F)(F)F)NC1CCOc2ccccc21
InChIInChI=1S/C13H16F3N3O.HI/c14-13(15,16)6-7-18-12(17)19-10-5-8-20-11-4-2-1-3-9(10)11;/h1-4,10H,5-8H2,(H3,17,18,19);1H
InChIKeyUHQCFFXSKGEASP-UHFFFAOYSA-N
MW415.20 g/mol
LogP2.98
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 119146600) has the molecular formula C13H17F3IN3O and a molecular weight of 415.20 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID119146600
Molecular FormulaC13H17F3IN3O
Molecular Weight415.20 g/mol
Exact Mass415.04
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCC(F)(F)F)NC1CCOc2ccccc21
InChIInChI=1S/C13H16F3N3O.HI/c14-13(15,16)6-7-18-12(17)19-10-5-8-20-11-4-2-1-3-9(10)11;/h1-4,10H,5-8H2,(H3,17,18,19);1H
InChIKeyUHQCFFXSKGEASP-UHFFFAOYSA-N
XLogP2.98
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
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-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
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-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018676
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 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 119146600) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is I.N/C(=N\CCC(F)(F)F)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is UHQCFFXSKGEASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O.HI/c14-13(15,16)6-7-18-12(17)19-10-5-8-20-11-4-2-1-3-9(10)11;/h1-4,10H,5-8H2,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 415.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 119146600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).