[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol

C13H14F3NO — CID 89110539

IUPAC[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol
SMILESC=C(N1CCc2cccc(CO)c2C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-9(13(14,15)16)17-6-5-10-3-2-4-11(8-18)12(10)7-17/h2-4,18H,1,5-8H2
InChIKeyIZMKHZPMDYPZBU-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.61
Rot. Bonds2

About [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol

[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol (PubChem CID 89110539) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol.

Molecular Properties

Compound Name[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol
PubChem CID89110539
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol
SMILESC=C(N1CCc2cccc(CO)c2C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-9(13(14,15)16)17-6-5-10-3-2-4-11(8-18)12(10)7-17/h2-4,18H,1,5-8H2
InChIKeyIZMKHZPMDYPZBU-UHFFFAOYSA-N
XLogP2.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol?
The IUPAC name of [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol (CID 89110539) is [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol.
What is the SMILES notation for [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol?
The canonical SMILES for [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol is C=C(N1CCc2cccc(CO)c2C1)C(F)(F)F.
What is the InChIKey of [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol?
The InChIKey is IZMKHZPMDYPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9(13(14,15)16)17-6-5-10-3-2-4-11(8-18)12(10)7-17/h2-4,18H,1,5-8H2.
What are the key properties of [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol?
[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol has a molecular weight of 257.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol is sourced from PubChem (CID 89110539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).