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

C16H22F3N3O — CID 111721099

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)Nc1cccc2c1CCCC2
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-4-9-21-15(20)22-14-8-3-6-12-5-1-2-7-13(12)14/h3,6,8H,1-2,4-5,7,9-11H2,(H3,20,21,22)
InChIKeySVIOBEFIXIRHAK-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.26
Rot. Bonds6

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

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111721099) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111721099
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)Nc1cccc2c1CCCC2
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-4-9-21-15(20)22-14-8-3-6-12-5-1-2-7-13(12)14/h3,6,8H,1-2,4-5,7,9-11H2,(H3,20,21,22)
InChIKeySVIOBEFIXIRHAK-UHFFFAOYSA-N
XLogP3.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111721099) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is N/C(=N\CCCOCC(F)(F)F)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is SVIOBEFIXIRHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-4-9-21-15(20)22-14-8-3-6-12-5-1-2-7-13(12)14/h3,6,8H,1-2,4-5,7,9-11H2,(H3,20,21,22).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 329.37 g/mol, XLogP of 3.26, 6 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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111721099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).