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

C14H27F3N4 — CID 111822497

IUPAC2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)C/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-11(2)9-20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20)
InChIKeyHNENLIURSBFMNK-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.21
Rot. Bonds6

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

2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822497) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822497
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)C/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-11(2)9-20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20)
InChIKeyHNENLIURSBFMNK-UHFFFAOYSA-N
XLogP2.21
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.21
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-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822497) is 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CC(C)C/N=C(\N)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is HNENLIURSBFMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-11(2)9-20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).