2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H22F3IN4O — CID 111800771

IUPAC2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O.HI/c12-11(13,14)2-4-17-10(15)16-3-1-5-18-6-8-19-9-7-18;/h1-9H2,(H3,15,16,17);1H
InChIKeyRSUBTUPKRGIKIC-UHFFFAOYSA-N
MW410.22 g/mol
LogP1.18
Rot. Bonds6

About 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111800771) has the molecular formula C11H22F3IN4O and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111800771
Molecular FormulaC11H22F3IN4O
Molecular Weight410.22 g/mol
Exact Mass410.08
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O.HI/c12-11(13,14)2-4-17-10(15)16-3-1-5-18-6-8-19-9-7-18;/h1-9H2,(H3,15,16,17);1H
InChIKeyRSUBTUPKRGIKIC-UHFFFAOYSA-N
XLogP1.18
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377516
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377517
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377600
N-(2-butoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378595
N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378645
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379437

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111800771) is 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RSUBTUPKRGIKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O.HI/c12-11(13,14)2-4-17-10(15)16-3-1-5-18-6-8-19-9-7-18;/h1-9H2,(H3,15,16,17);1H.
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 410.22 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111800771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).