2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine

C20H18F3N3O — CID 70652870

IUPAC2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c(CN=C(N)N)cccc12
InChIInChI=1S/C20H18F3N3O/c1-27-18-10-13(20(21,22)23)8-9-17(18)16-7-3-5-14-12(11-26-19(24)25)4-2-6-15(14)16/h2-10H,11H2,1H3,(H4,24,25,26)
InChIKeyBBUKUEVUTZFLEI-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.31
Rot. Bonds4

About 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine

2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine (PubChem CID 70652870) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine
PubChem CID70652870
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c(CN=C(N)N)cccc12
InChIInChI=1S/C20H18F3N3O/c1-27-18-10-13(20(21,22)23)8-9-17(18)16-7-3-5-14-12(11-26-19(24)25)4-2-6-15(14)16/h2-10H,11H2,1H3,(H4,24,25,26)
InChIKeyBBUKUEVUTZFLEI-UHFFFAOYSA-N
XLogP4.31
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.31
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-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine?
The IUPAC name of 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine (CID 70652870) is 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine is COc1cc(C(F)(F)F)ccc1-c1cccc2c(CN=C(N)N)cccc12.
What is the InChIKey of 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine?
The InChIKey is BBUKUEVUTZFLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-27-18-10-13(20(21,22)23)8-9-17(18)16-7-3-5-14-12(11-26-19(24)25)4-2-6-15(14)16/h2-10H,11H2,1H3,(H4,24,25,26).
What are the key properties of 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine?
2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine has a molecular weight of 373.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine is sourced from PubChem (CID 70652870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).