2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol

C18H17F4NO — CID 118024359

IUPAC2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol
SMILESOCCC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C18H17F4NO/c19-17-8-12(18(20,21)22)4-5-14(17)16-10-23-9-15-11(6-7-24)2-1-3-13(15)16/h4-5,8-11,24H,1-3,6-7H2
InChIKeyPJXJNZAYWNNPGF-UHFFFAOYSA-N
MW339.33 g/mol
LogP4.71
Rot. Bonds3

About 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol

2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol (PubChem CID 118024359) has the molecular formula C18H17F4NO and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol
PubChem CID118024359
Molecular FormulaC18H17F4NO
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol
SMILESOCCC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C18H17F4NO/c19-17-8-12(18(20,21)22)4-5-14(17)16-10-23-9-15-11(6-7-24)2-1-3-13(15)16/h4-5,8-11,24H,1-3,6-7H2
InChIKeyPJXJNZAYWNNPGF-UHFFFAOYSA-N
XLogP4.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol?
The IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol (CID 118024359) is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol.
What is the SMILES notation for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol?
The canonical SMILES for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol is OCCC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21.
What is the InChIKey of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol?
The InChIKey is PJXJNZAYWNNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO/c19-17-8-12(18(20,21)22)4-5-14(17)16-10-23-9-15-11(6-7-24)2-1-3-13(15)16/h4-5,8-11,24H,1-3,6-7H2.
What are the key properties of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol?
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol has a molecular weight of 339.33 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol is sourced from PubChem (CID 118024359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).