3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline

C21H18F5N3O — CID 165143781

IUPAC3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline
SMILESNc1c(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc(F)c1C(F)(F)F
InChIInChI=1S/C21H18F5N3O/c22-16-2-1-11-9-28-6-5-14(11)15(16)10-29-12-7-13(8-12)30-18-4-3-17(23)19(20(18)27)21(24,25)26/h1-6,9,12-13,29H,7-8,10,27H2
InChIKeyYFTXQZSTVVUIHX-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.81
Rot. Bonds5

About 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline

3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline (PubChem CID 165143781) has the molecular formula C21H18F5N3O and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline
PubChem CID165143781
Molecular FormulaC21H18F5N3O
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline
SMILESNc1c(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc(F)c1C(F)(F)F
InChIInChI=1S/C21H18F5N3O/c22-16-2-1-11-9-28-6-5-14(11)15(16)10-29-12-7-13(8-12)30-18-4-3-17(23)19(20(18)27)21(24,25)26/h1-6,9,12-13,29H,7-8,10,27H2
InChIKeyYFTXQZSTVVUIHX-UHFFFAOYSA-N
XLogP4.81
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline?
The IUPAC name of 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline (CID 165143781) is 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline is Nc1c(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc(F)c1C(F)(F)F.
What is the InChIKey of 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline?
The InChIKey is YFTXQZSTVVUIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O/c22-16-2-1-11-9-28-6-5-14(11)15(16)10-29-12-7-13(8-12)30-18-4-3-17(23)19(20(18)27)21(24,25)26/h1-6,9,12-13,29H,7-8,10,27H2.
What are the key properties of 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline?
3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline has a molecular weight of 423.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 165143781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).