tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate

C15H15ClFNO2 — CID 57481546

IUPACtert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C15H15ClFNO2/c1-15(2,3)20-14(19)8-12-11-7-10(17)5-4-9(11)6-13(16)18-12/h4-7H,8H2,1-3H3
InChIKeyULXFXFHAWXTDOP-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate

tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate (PubChem CID 57481546) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
PubChem CID57481546
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Nametert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C15H15ClFNO2/c1-15(2,3)20-14(19)8-12-11-7-10(17)5-4-9(11)6-13(16)18-12/h4-7H,8H2,1-3H3
InChIKeyULXFXFHAWXTDOP-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate (CID 57481546) is tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate is CC(C)(C)OC(=O)Cc1nc(Cl)cc2ccc(F)cc12.
What is the InChIKey of tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The InChIKey is ULXFXFHAWXTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-15(2,3)20-14(19)8-12-11-7-10(17)5-4-9(11)6-13(16)18-12/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate has a molecular weight of 295.74 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate is sourced from PubChem (CID 57481546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).