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

C14H27F3N4 — CID 111822550

IUPAC1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN(CC)/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-3-21(4-2)13(18)19-8-5-12-6-9-20(10-7-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19)
InChIKeyDZNGMRGLZVDHCW-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.31
Rot. Bonds6

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

1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822550) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822550
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN(CC)/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-3-21(4-2)13(18)19-8-5-12-6-9-20(10-7-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19)
InChIKeyDZNGMRGLZVDHCW-UHFFFAOYSA-N
XLogP2.31
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822550) is 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN(CC)/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is DZNGMRGLZVDHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-3-21(4-2)13(18)19-8-5-12-6-9-20(10-7-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19).
What are the key properties of 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).