(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol

C16H21ClFNO2 — CID 170614551

IUPAC(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
SMILESC1CCCCC1.CO.FOc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C9H5ClFNO.C6H12.CH4O/c10-9-8-2-1-7(13-11)5-6(8)3-4-12-9;1-2-4-6-5-3-1;1-2/h1-5H;1-6H2;2H,1H3
InChIKeyOYYZMUGLBJLDST-UHFFFAOYSA-N
MW313.80 g/mol
LogP5.10
Rot. Bonds1

About (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol

(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol (PubChem CID 170614551) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol.

Molecular Properties

Compound Name(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
PubChem CID170614551
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
SMILESC1CCCCC1.CO.FOc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C9H5ClFNO.C6H12.CH4O/c10-9-8-2-1-7(13-11)5-6(8)3-4-12-9;1-2-4-6-5-3-1;1-2/h1-5H;1-6H2;2H,1H3
InChIKeyOYYZMUGLBJLDST-UHFFFAOYSA-N
XLogP5.10
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.80
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol?
The IUPAC name of (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol (CID 170614551) is (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol.
What is the SMILES notation for (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol?
The canonical SMILES for (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol is C1CCCCC1.CO.FOc1ccc2c(Cl)nccc2c1.
What is the InChIKey of (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol?
The InChIKey is OYYZMUGLBJLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO.C6H12.CH4O/c10-9-8-2-1-7(13-11)5-6(8)3-4-12-9;1-2-4-6-5-3-1;1-2/h1-5H;1-6H2;2H,1H3.
What are the key properties of (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol?
(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol has a molecular weight of 313.80 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol is sourced from PubChem (CID 170614551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).