1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol

C24H31F4N3O4Si — CID 71286373

IUPAC1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol
SMILESCC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn(COCC[Si](C)(C)C)nn1
InChIInChI=1S/C24H31F4N3O4Si/c1-15(2)24(32,21-13-31(30-29-21)14-33-8-9-36(3,4)5)18-7-6-16-11-19(34-22(25)26)20(35-23(27)28)12-17(16)10-18/h6-7,10-13,15,22-23,32H,8-9,14H2,1-5H3
InChIKeyPCWBZTNYBKKKJM-UHFFFAOYSA-N
MW529.61 g/mol
LogP5.84
Rot. Bonds12

About 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol

1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol (PubChem CID 71286373) has the molecular formula C24H31F4N3O4Si and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol
PubChem CID71286373
Molecular FormulaC24H31F4N3O4Si
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol
SMILESCC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn(COCC[Si](C)(C)C)nn1
InChIInChI=1S/C24H31F4N3O4Si/c1-15(2)24(32,21-13-31(30-29-21)14-33-8-9-36(3,4)5)18-7-6-16-11-19(34-22(25)26)20(35-23(27)28)12-17(16)10-18/h6-7,10-13,15,22-23,32H,8-9,14H2,1-5H3
InChIKeyPCWBZTNYBKKKJM-UHFFFAOYSA-N
XLogP5.84
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol (CID 71286373) is 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol is CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn(COCC[Si](C)(C)C)nn1.
What is the InChIKey of 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol?
The InChIKey is PCWBZTNYBKKKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O4Si/c1-15(2)24(32,21-13-31(30-29-21)14-33-8-9-36(3,4)5)18-7-6-16-11-19(34-22(25)26)20(35-23(27)28)12-17(16)10-18/h6-7,10-13,15,22-23,32H,8-9,14H2,1-5H3.
What are the key properties of 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol?
1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol has a molecular weight of 529.61 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 71286373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).