1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol

C21H26F4NOS2+ — CID 69235971

IUPAC1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccc(C(F)F)s1)c1ccc(C(F)F)s1)C2
InChIInChI=1S/C21H26F4NOS2/c1-26(2)13-3-4-14(26)10-12(9-13)11-21(27,17-7-5-15(28-17)19(22)23)18-8-6-16(29-18)20(24)25/h5-8,12-14,19-20,27H,3-4,9-11H2,1-2H3/q+1/t12?,13-,14+
InChIKeyJVEAZFJZTPGMLB-AGUYFDCRSA-N
MW448.57 g/mol
LogP6.33
Rot. Bonds6

About 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol

1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol (PubChem CID 69235971) has the molecular formula C21H26F4NOS2+ and a molecular weight of 448.57 g/mol. Its IUPAC name is 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol.

Molecular Properties

Compound Name1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol
PubChem CID69235971
Molecular FormulaC21H26F4NOS2+
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccc(C(F)F)s1)c1ccc(C(F)F)s1)C2
InChIInChI=1S/C21H26F4NOS2/c1-26(2)13-3-4-14(26)10-12(9-13)11-21(27,17-7-5-15(28-17)19(22)23)18-8-6-16(29-18)20(24)25/h5-8,12-14,19-20,27H,3-4,9-11H2,1-2H3/q+1/t12?,13-,14+
InChIKeyJVEAZFJZTPGMLB-AGUYFDCRSA-N
XLogP6.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol?
The IUPAC name of 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol (CID 69235971) is 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol.
What is the SMILES notation for 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol?
The canonical SMILES for 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol is C[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccc(C(F)F)s1)c1ccc(C(F)F)s1)C2.
What is the InChIKey of 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol?
The InChIKey is JVEAZFJZTPGMLB-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H26F4NOS2/c1-26(2)13-3-4-14(26)10-12(9-13)11-21(27,17-7-5-15(28-17)19(22)23)18-8-6-16(29-18)20(24)25/h5-8,12-14,19-20,27H,3-4,9-11H2,1-2H3/q+1/t12?,13-,14+.
What are the key properties of 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol?
1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol has a molecular weight of 448.57 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol is sourced from PubChem (CID 69235971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).