1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H20F3N3O — CID 109472093

IUPAC1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCOc2ccccc21
InChIInChI=1S/C15H20F3N3O/c1-19-14(20-8-7-15(16,17)18)21-10-11-6-9-22-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H2,19,20,21)
InChIKeyNAGUVIJGQLHSIB-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.67
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472093) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472093
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCOc2ccccc21
InChIInChI=1S/C15H20F3N3O/c1-19-14(20-8-7-15(16,17)18)21-10-11-6-9-22-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H2,19,20,21)
InChIKeyNAGUVIJGQLHSIB-UHFFFAOYSA-N
XLogP2.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.67
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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111837467
1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
CID 111835461
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547360
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115757039
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839182
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467006
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418056

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472093) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is NAGUVIJGQLHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-19-14(20-8-7-15(16,17)18)21-10-11-6-9-22-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 315.34 g/mol, XLogP of 2.67, 4 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-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).