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

C14H27F3N4 — CID 111968313

IUPAC2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C
InChIInChI=1S/C14H27F3N4/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)
InChIKeyZYIMOCZHEIQKKG-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.22
Rot. Bonds5

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

2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968313) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968313
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C
InChIInChI=1S/C14H27F3N4/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)
InChIKeyZYIMOCZHEIQKKG-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.22
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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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?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968313) is 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NC(C)C.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is ZYIMOCZHEIQKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/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).
What are the key properties of 2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-methyl-1-propan-2-yl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.22, 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 is sourced from PubChem (CID 111968313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).