N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol

C23H24F4N2O — CID 165144108

IUPACN-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
SMILESCCc1ccc2cnccc2c1CNC1CCC1.Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H20N2.C7H4F4O/c1-2-12-6-7-13-10-17-9-8-15(13)16(12)11-18-14-4-3-5-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h6-10,14,18H,2-5,11H2,1H3;1-3,12H
InChIKeyYPAYUZUTMDNPMX-UHFFFAOYSA-N
MW420.45 g/mol
LogP5.99
Rot. Bonds4

About N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol

N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol (PubChem CID 165144108) has the molecular formula C23H24F4N2O and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound NameN-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
PubChem CID165144108
Molecular FormulaC23H24F4N2O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC NameN-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
SMILESCCc1ccc2cnccc2c1CNC1CCC1.Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H20N2.C7H4F4O/c1-2-12-6-7-13-10-17-9-8-15(13)16(12)11-18-14-4-3-5-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h6-10,14,18H,2-5,11H2,1H3;1-3,12H
InChIKeyYPAYUZUTMDNPMX-UHFFFAOYSA-N
XLogP5.99
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
CID 165144131
trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556738
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556710
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
N-(isoquinolin-5-ylmethyl)cyclopentanamine
CID 55119141
6-ethyl-5-fluoroisoquinoline
CID 67950448
N-(isoquinolin-5-ylmethyl)cyclooctanamine
CID 62822995

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol (CID 165144108) is N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol is CCc1ccc2cnccc2c1CNC1CCC1.Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is YPAYUZUTMDNPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.C7H4F4O/c1-2-12-6-7-13-10-17-9-8-15(13)16(12)11-18-14-4-3-5-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h6-10,14,18H,2-5,11H2,1H3;1-3,12H.
What are the key properties of N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol?
N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 420.45 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 165144108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).