2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine

C18H19F3N4O — CID 120580645

IUPAC2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccc2c(n1)CCCC2)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)26-15-6-3-5-13(10-15)25-17(22)23-11-14-9-8-12-4-1-2-7-16(12)24-14/h3,5-6,8-10H,1-2,4,7,11H2,(H3,22,23,25)
InChIKeyWEDCECXSOYNBSP-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.79
Rot. Bonds4

About 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine

2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120580645) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID120580645
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccc2c(n1)CCCC2)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)26-15-6-3-5-13(10-15)25-17(22)23-11-14-9-8-12-4-1-2-7-16(12)24-14/h3,5-6,8-10H,1-2,4,7,11H2,(H3,22,23,25)
InChIKeyWEDCECXSOYNBSP-UHFFFAOYSA-N
XLogP3.79
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580606
1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine
CID 120580617
1-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580654
1-(4-propan-2-yloxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine
CID 120580651
1-(4-propan-2-yloxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580650
2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580407
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955498
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164322
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 120580645) is 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine is N/C(=N\Cc1ccc2c(n1)CCCC2)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is WEDCECXSOYNBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)26-15-6-3-5-13(10-15)25-17(22)23-11-14-9-8-12-4-1-2-7-16(12)24-14/h3,5-6,8-10H,1-2,4,7,11H2,(H3,22,23,25).
What are the key properties of 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 364.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120580645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).