3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline

C16H11ClFN — CID 86674936

IUPAC3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline
SMILESCc1ccc(F)cc1-c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C16H11ClFN/c1-10-2-5-14(18)8-15(10)12-4-3-11-7-16(17)19-9-13(11)6-12/h2-9H,1H3
InChIKeyIEMKNUIPSLMDEF-UHFFFAOYSA-N
MW271.72 g/mol
LogP5.00
Rot. Bonds1

About 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline

3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline (PubChem CID 86674936) has the molecular formula C16H11ClFN and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline.

Molecular Properties

Compound Name3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline
PubChem CID86674936
Molecular FormulaC16H11ClFN
Molecular Weight271.72 g/mol
Exact Mass271.06
IUPAC Name3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline
SMILESCc1ccc(F)cc1-c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C16H11ClFN/c1-10-2-5-14(18)8-15(10)12-4-3-11-7-16(17)19-9-13(11)6-12/h2-9H,1H3
InChIKeyIEMKNUIPSLMDEF-UHFFFAOYSA-N
XLogP5.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline?
The IUPAC name of 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline (CID 86674936) is 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline.
What is the SMILES notation for 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline?
The canonical SMILES for 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline is Cc1ccc(F)cc1-c1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline?
The InChIKey is IEMKNUIPSLMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN/c1-10-2-5-14(18)8-15(10)12-4-3-11-7-16(17)19-9-13(11)6-12/h2-9H,1H3.
What are the key properties of 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline?
3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline has a molecular weight of 271.72 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(5-fluoro-2-methylphenyl)isoquinoline is sourced from PubChem (CID 86674936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).