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

C21H20F3N3O — CID 70652762

IUPAC2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN=C(N)N)cccc12
InChIInChI=1S/C21H20F3N3O/c1-28-19-12-14(21(22,23)24)8-9-18(19)17-7-3-5-15-13(4-2-6-16(15)17)10-11-27-20(25)26/h2-9,12H,10-11H2,1H3,(H4,25,26,27)
InChIKeyPVKWDOWNWNUNEL-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.35
Rot. Bonds5

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

2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine (PubChem CID 70652762) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine
PubChem CID70652762
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN=C(N)N)cccc12
InChIInChI=1S/C21H20F3N3O/c1-28-19-12-14(21(22,23)24)8-9-18(19)17-7-3-5-15-13(4-2-6-16(15)17)10-11-27-20(25)26/h2-9,12H,10-11H2,1H3,(H4,25,26,27)
InChIKeyPVKWDOWNWNUNEL-UHFFFAOYSA-N
XLogP4.35
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.35
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-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine (CID 70652762) is 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine is COc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN=C(N)N)cccc12.
What is the InChIKey of 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine?
The InChIKey is PVKWDOWNWNUNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-28-19-12-14(21(22,23)24)8-9-18(19)17-7-3-5-15-13(4-2-6-16(15)17)10-11-27-20(25)26/h2-9,12H,10-11H2,1H3,(H4,25,26,27).
What are the key properties of 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine?
2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine has a molecular weight of 387.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine is sourced from PubChem (CID 70652762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).