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

C11H21F3N4O — CID 111800772

IUPAC2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESN/C(=N\CCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/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)
InChIKeyKOTRCLBAAZXHRR-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.57
Rot. Bonds6

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

2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111800772) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
PubChem CID111800772
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESN/C(=N\CCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/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)
InChIKeyKOTRCLBAAZXHRR-UHFFFAOYSA-N
XLogP0.57
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.57
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'}

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Related Compounds

4-(6-Fluoro-2-methyl-1,2-dihydro-1,3,5-triazin-4-yl)morpholine
CID 176521204
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
CID 109376217
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
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
CID 109377601
N-(2-butoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378596
N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378646

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine (CID 111800772) is 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine is N/C(=N\CCCN1CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KOTRCLBAAZXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/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).
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine?
2-(3-morpholin-4-ylpropyl)-1-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 282.31 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 111800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).