5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride

C21H19ClF4N2O2 — CID 167599482

IUPAC5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
SMILESCl.Oc1ccc(CNC2CC(Oc3ccc(F)c(C(F)(F)F)c3)C2)c2ccncc12
InChIInChI=1S/C21H18F4N2O2.ClH/c22-19-3-2-14(9-18(19)21(23,24)25)29-15-7-13(8-15)27-10-12-1-4-20(28)17-11-26-6-5-16(12)17;/h1-6,9,11,13,15,27-28H,7-8,10H2;1H
InChIKeyAMICRKQSKNCLRD-UHFFFAOYSA-N
MW442.84 g/mol
LogP5.22
Rot. Bonds5

About 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride

5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride (PubChem CID 167599482) has the molecular formula C21H19ClF4N2O2 and a molecular weight of 442.84 g/mol. Its IUPAC name is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride.

Molecular Properties

Compound Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
PubChem CID167599482
Molecular FormulaC21H19ClF4N2O2
Molecular Weight442.84 g/mol
Exact Mass442.11
IUPAC Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
SMILESCl.Oc1ccc(CNC2CC(Oc3ccc(F)c(C(F)(F)F)c3)C2)c2ccncc12
InChIInChI=1S/C21H18F4N2O2.ClH/c22-19-3-2-14(9-18(19)21(23,24)25)29-15-7-13(8-15)27-10-12-1-4-20(28)17-11-26-6-5-16(12)17;/h1-6,9,11,13,15,27-28H,7-8,10H2;1H
InChIKeyAMICRKQSKNCLRD-UHFFFAOYSA-N
XLogP5.22
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.84
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride with MolForge

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
CID 165143981
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 175786330
trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556738
tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 165144249
N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
CID 165144108
3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidine
CID 102747182
3-(3-chloro-4-fluorophenoxy)-N-(imidazo[1,2-a]pyridin-8-ylmethyl)cyclobutan-1-amine
CID 66562977

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride?
The IUPAC name of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride (CID 167599482) is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride.
What is the SMILES notation for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride?
The canonical SMILES for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride is Cl.Oc1ccc(CNC2CC(Oc3ccc(F)c(C(F)(F)F)c3)C2)c2ccncc12.
What is the InChIKey of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride?
The InChIKey is AMICRKQSKNCLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2.ClH/c22-19-3-2-14(9-18(19)21(23,24)25)29-15-7-13(8-15)27-10-12-1-4-20(28)17-11-26-6-5-16(12)17;/h1-6,9,11,13,15,27-28H,7-8,10H2;1H.
What are the key properties of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride?
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride has a molecular weight of 442.84 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride is sourced from PubChem (CID 167599482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).