3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol

C21H24F3NO — CID 162731161

IUPAC3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
SMILESCC1(C)CN(CCCO)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H24F3NO/c1-20(2)14-25(10-3-11-26)13-17-12-16(6-9-19(17)20)15-4-7-18(8-5-15)21(22,23)24/h4-9,12,26H,3,10-11,13-14H2,1-2H3
InChIKeyIEIOKDKJSMIMBC-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.85
Rot. Bonds4

About 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol

3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol (PubChem CID 162731161) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
PubChem CID162731161
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
SMILESCC1(C)CN(CCCO)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H24F3NO/c1-20(2)14-25(10-3-11-26)13-17-12-16(6-9-19(17)20)15-4-7-18(8-5-15)21(22,23)24/h4-9,12,26H,3,10-11,13-14H2,1-2H3
InChIKeyIEIOKDKJSMIMBC-UHFFFAOYSA-N
XLogP4.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol?
The IUPAC name of 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol (CID 162731161) is 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol?
The canonical SMILES for 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol is CC1(C)CN(CCCO)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol?
The InChIKey is IEIOKDKJSMIMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-20(2)14-25(10-3-11-26)13-17-12-16(6-9-19(17)20)15-4-7-18(8-5-15)21(22,23)24/h4-9,12,26H,3,10-11,13-14H2,1-2H3.
What are the key properties of 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol?
3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol has a molecular weight of 363.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol is sourced from PubChem (CID 162731161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).