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

C20H19F6N3O3 — CID 90656806

IUPAC1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1cn[nH]n1
InChIInChI=1S/C20H19F6N3O3/c1-11(2)20(30,17-8-27-29-28-17)14-4-3-12-6-15(31-9-18(21,22)23)16(7-13(12)5-14)32-10-19(24,25)26/h3-8,11,30H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyXJVOQAFXKZKDRC-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.73
Rot. Bonds7

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

1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol (PubChem CID 90656806) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
PubChem CID90656806
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Name1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1cn[nH]n1
InChIInChI=1S/C20H19F6N3O3/c1-11(2)20(30,17-8-27-29-28-17)14-4-3-12-6-15(31-9-18(21,22)23)16(7-13(12)5-14)32-10-19(24,25)26/h3-8,11,30H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyXJVOQAFXKZKDRC-UHFFFAOYSA-N
XLogP4.73
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The IUPAC name of 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol (CID 90656806) is 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The canonical SMILES for 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol is CC(C)C(O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1cn[nH]n1.
What is the InChIKey of 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The InChIKey is XJVOQAFXKZKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c1-11(2)20(30,17-8-27-29-28-17)14-4-3-12-6-15(31-9-18(21,22)23)16(7-13(12)5-14)32-10-19(24,25)26/h3-8,11,30H,9-10H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol has a molecular weight of 463.38 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol is sourced from PubChem (CID 90656806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).