2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C14H28F3IN4 — CID 111968312

IUPAC2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C.I
InChIInChI=1S/C14H27F3N4.HI/c1-11(2)20-13(18-3)19-7-4-12-5-8-21(9-6-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyLVYMVCALLDPHDA-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111968312) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111968312
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC Name2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C.I
InChIInChI=1S/C14H27F3N4.HI/c1-11(2)20-13(18-3)19-7-4-12-5-8-21(9-6-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyLVYMVCALLDPHDA-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111968312) is 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is LVYMVCALLDPHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-11(2)20-13(18-3)19-7-4-12-5-8-21(9-6-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111968312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).