3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol

C22H24F6N2O — CID 71592276

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CN1CC2CCC1C2)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H24F6N2O/c1-20(2,11-30-10-12-6-7-13(30)8-12)19(31)15-9-17(22(26,27)28)29-18-14(15)4-3-5-16(18)21(23,24)25/h3-5,9,12-13,19,31H,6-8,10-11H2,1-2H3
InChIKeyZAXVGICYNUNQIS-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.82
Rot. Bonds4

About 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol

3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol (PubChem CID 71592276) has the molecular formula C22H24F6N2O and a molecular weight of 446.44 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol
PubChem CID71592276
Molecular FormulaC22H24F6N2O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CN1CC2CCC1C2)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H24F6N2O/c1-20(2,11-30-10-12-6-7-13(30)8-12)19(31)15-9-17(22(26,27)28)29-18-14(15)4-3-5-16(18)21(23,24)25/h3-5,9,12-13,19,31H,6-8,10-11H2,1-2H3
InChIKeyZAXVGICYNUNQIS-UHFFFAOYSA-N
XLogP5.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol (CID 71592276) is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol is CC(C)(CN1CC2CCC1C2)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is ZAXVGICYNUNQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2O/c1-20(2,11-30-10-12-6-7-13(30)8-12)19(31)15-9-17(22(26,27)28)29-18-14(15)4-3-5-16(18)21(23,24)25/h3-5,9,12-13,19,31H,6-8,10-11H2,1-2H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol?
3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 446.44 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 71592276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).