1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole

C18H18F3N3O — CID 57378720

IUPAC1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole
SMILESCC(C)C(c1ccc2cc(OCC(F)(F)F)ccc2c1)n1ccnn1
InChIInChI=1S/C18H18F3N3O/c1-12(2)17(24-8-7-22-23-24)15-4-3-14-10-16(6-5-13(14)9-15)25-11-18(19,20)21/h3-10,12,17H,11H2,1-2H3
InChIKeyROVPTODVGPBOGN-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.62
Rot. Bonds5

About 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole

1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole (PubChem CID 57378720) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole.

Molecular Properties

Compound Name1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole
PubChem CID57378720
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole
SMILESCC(C)C(c1ccc2cc(OCC(F)(F)F)ccc2c1)n1ccnn1
InChIInChI=1S/C18H18F3N3O/c1-12(2)17(24-8-7-22-23-24)15-4-3-14-10-16(6-5-13(14)9-15)25-11-18(19,20)21/h3-10,12,17H,11H2,1-2H3
InChIKeyROVPTODVGPBOGN-UHFFFAOYSA-N
XLogP4.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole?
The IUPAC name of 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole (CID 57378720) is 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole.
What is the SMILES notation for 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole?
The canonical SMILES for 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole is CC(C)C(c1ccc2cc(OCC(F)(F)F)ccc2c1)n1ccnn1.
What is the InChIKey of 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole?
The InChIKey is ROVPTODVGPBOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12(2)17(24-8-7-22-23-24)15-4-3-14-10-16(6-5-13(14)9-15)25-11-18(19,20)21/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole?
1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole has a molecular weight of 349.36 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole is sourced from PubChem (CID 57378720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).