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

C13H25F3N4 — CID 111822473

IUPAC1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4/c1-10(2)19-12(17)18-6-3-11-4-7-20(8-5-11)9-13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyWBHZIRMOILBGJO-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.96
Rot. Bonds5

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

1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822473) has the molecular formula C13H25F3N4 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822473
Molecular FormulaC13H25F3N4
Molecular Weight294.36 g/mol
Exact Mass294.20
IUPAC Name1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4/c1-10(2)19-12(17)18-6-3-11-4-7-20(8-5-11)9-13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyWBHZIRMOILBGJO-UHFFFAOYSA-N
XLogP1.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.96
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'-cyclohexyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536342
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536533
N'-cyclopropyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536534
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

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822473) is 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is WBHZIRMOILBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-10(2)19-12(17)18-6-3-11-4-7-20(8-5-11)9-13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 294.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).