2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C13H25F3N4 — CID 111822540

IUPAC2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCC/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4/c1-2-6-18-12(17)19-7-3-11-4-8-20(9-5-11)10-13(14,15)16/h11H,2-10H2,1H3,(H3,17,18,19)
InChIKeyLGPNEPSXGCAQKT-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.97
Rot. Bonds6

About 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822540) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822540
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCC/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4/c1-2-6-18-12(17)19-7-3-11-4-8-20(9-5-11)10-13(14,15)16/h11H,2-10H2,1H3,(H3,17,18,19)
InChIKeyLGPNEPSXGCAQKT-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.97
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

N'-methyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539038
N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-methyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168701
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536533
N'-tert-butyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536728
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
N'-propan-2-yl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538461
N'-tert-butyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538462
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822540) is 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCC/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is LGPNEPSXGCAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-2-6-18-12(17)19-7-3-11-4-8-20(9-5-11)10-13(14,15)16/h11H,2-10H2,1H3,(H3,17,18,19).
What are the key properties of 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 294.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).