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

C19H24F3N4O+ — CID 57340865

IUPAC1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2
InChIInChI=1S/C19H24F3N4O/c1-26(2)15-8-9-16(26)11-14(10-15)25-12-17(23-24-25)18(27,19(20,21)22)13-6-4-3-5-7-13/h3-7,12,14-16,27H,8-11H2,1-2H3/q+1/t14?,15-,16+,18?
InChIKeyPWKKSSBTEGAJJS-BHBVFMNGSA-N
MW381.42 g/mol
LogP3.02
Rot. Bonds3

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

1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol (PubChem CID 57340865) has the molecular formula C19H24F3N4O+ and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol.

Molecular Properties

Compound Name1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol
PubChem CID57340865
Molecular FormulaC19H24F3N4O+
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2
InChIInChI=1S/C19H24F3N4O/c1-26(2)15-8-9-16(26)11-14(10-15)25-12-17(23-24-25)18(27,19(20,21)22)13-6-4-3-5-7-13/h3-7,12,14-16,27H,8-11H2,1-2H3/q+1/t14?,15-,16+,18?
InChIKeyPWKKSSBTEGAJJS-BHBVFMNGSA-N
XLogP3.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol?
The IUPAC name of 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol (CID 57340865) is 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol.
What is the SMILES notation for 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol?
The canonical SMILES for 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(C(O)(c3ccccc3)C(F)(F)F)nn1)C2.
What is the InChIKey of 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol?
The InChIKey is PWKKSSBTEGAJJS-BHBVFMNGSA-N. The full InChI is InChI=1S/C19H24F3N4O/c1-26(2)15-8-9-16(26)11-14(10-15)25-12-17(23-24-25)18(27,19(20,21)22)13-6-4-3-5-7-13/h3-7,12,14-16,27H,8-11H2,1-2H3/q+1/t14?,15-,16+,18?.
What are the key properties of 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol?
1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol has a molecular weight of 381.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]-2,2,2-trifluoro-1-phenylethanol is sourced from PubChem (CID 57340865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).