1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H23F3N4 — CID 111721499

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESN/C(=N\C1CCN(CC(F)(F)F)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H23F3N4/c18-17(19,20)11-24-9-8-13(10-24)22-16(21)23-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7,13H,1-2,4,6,8-11H2,(H3,21,22,23)
InChIKeyMIKOZVLAUAILCR-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.93
Rot. Bonds3

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111721499) has the molecular formula C17H23F3N4 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111721499
Molecular FormulaC17H23F3N4
Molecular Weight340.39 g/mol
Exact Mass340.19
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESN/C(=N\C1CCN(CC(F)(F)F)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H23F3N4/c18-17(19,20)11-24-9-8-13(10-24)22-16(21)23-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7,13H,1-2,4,6,8-11H2,(H3,21,22,23)
InChIKeyMIKOZVLAUAILCR-UHFFFAOYSA-N
XLogP2.93
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.93
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 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111721499) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is N/C(=N\C1CCN(CC(F)(F)F)C1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is MIKOZVLAUAILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4/c18-17(19,20)11-24-9-8-13(10-24)22-16(21)23-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7,13H,1-2,4,6,8-11H2,(H3,21,22,23).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 340.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111721499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).