2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol

C18H21F3N4O — CID 57340884

IUPAC2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2
InChIInChI=1S/C18H21F3N4O/c1-24-13-7-8-14(24)10-15(9-13)25-11-16(22-23-25)17(26,18(19,20)21)12-5-3-2-4-6-12/h2-6,11,13-15,26H,7-10H2,1H3/t13-,14+,15?,17?
InChIKeyIWEPPUGDWPKTDZ-KWOWKCNFSA-N
MW366.39 g/mol
LogP2.87
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol

2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol (PubChem CID 57340884) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol
PubChem CID57340884
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol
SMILESCN1[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2
InChIInChI=1S/C18H21F3N4O/c1-24-13-7-8-14(24)10-15(9-13)25-11-16(22-23-25)17(26,18(19,20)21)12-5-3-2-4-6-12/h2-6,11,13-15,26H,7-10H2,1H3/t13-,14+,15?,17?
InChIKeyIWEPPUGDWPKTDZ-KWOWKCNFSA-N
XLogP2.87
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol (CID 57340884) is 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol is CN1[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol?
The InChIKey is IWEPPUGDWPKTDZ-KWOWKCNFSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-24-13-7-8-14(24)10-15(9-13)25-11-16(22-23-25)17(26,18(19,20)21)12-5-3-2-4-6-12/h2-6,11,13-15,26H,7-10H2,1H3/t13-,14+,15?,17?.
What are the key properties of 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol?
2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol has a molecular weight of 366.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-1-phenylethanol is sourced from PubChem (CID 57340884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).