2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H15F6NO — CID 835158

IUPAC2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)Cc2ccccc2C(CC(O)(C(F)(F)F)C(F)(F)F)=N1
InChIInChI=1S/C15H15F6NO/c1-12(2)7-9-5-3-4-6-10(9)11(22-12)8-13(23,14(16,17)18)15(19,20)21/h3-6,23H,7-8H2,1-2H3
InChIKeyGBNWQDZRAIFXFL-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.06
Rot. Bonds2

About 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 835158) has the molecular formula C15H15F6NO and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID835158
Molecular FormulaC15H15F6NO
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)Cc2ccccc2C(CC(O)(C(F)(F)F)C(F)(F)F)=N1
InChIInChI=1S/C15H15F6NO/c1-12(2)7-9-5-3-4-6-10(9)11(22-12)8-13(23,14(16,17)18)15(19,20)21/h3-6,23H,7-8H2,1-2H3
InChIKeyGBNWQDZRAIFXFL-UHFFFAOYSA-N
XLogP4.06
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 835158) is 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(C)Cc2ccccc2C(CC(O)(C(F)(F)F)C(F)(F)F)=N1.
What is the InChIKey of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GBNWQDZRAIFXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO/c1-12(2)7-9-5-3-4-6-10(9)11(22-12)8-13(23,14(16,17)18)15(19,20)21/h3-6,23H,7-8H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 339.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 835158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).