3-chloro-7-fluoro-1-methylisoquinoline

C10H7ClFN — CID 154728230

IUPAC3-chloro-7-fluoro-1-methylisoquinoline
SMILESCc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C10H7ClFN/c1-6-9-5-8(12)3-2-7(9)4-10(11)13-6/h2-5H,1H3
InChIKeyRBUZCOSPDRTEQB-UHFFFAOYSA-N
MW195.62 g/mol
LogP3.34
Rot. Bonds

About 3-chloro-7-fluoro-1-methylisoquinoline

3-chloro-7-fluoro-1-methylisoquinoline (PubChem CID 154728230) has the molecular formula C10H7ClFN and a molecular weight of 195.62 g/mol. Its IUPAC name is 3-chloro-7-fluoro-1-methylisoquinoline.

Molecular Properties

Compound Name3-chloro-7-fluoro-1-methylisoquinoline
PubChem CID154728230
Molecular FormulaC10H7ClFN
Molecular Weight195.62 g/mol
Exact Mass195.03
IUPAC Name3-chloro-7-fluoro-1-methylisoquinoline
SMILESCc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C10H7ClFN/c1-6-9-5-8(12)3-2-7(9)4-10(11)13-6/h2-5H,1H3
InChIKeyRBUZCOSPDRTEQB-UHFFFAOYSA-N
XLogP3.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 53.34
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-fluoro-1-methylisoquinoline?
The IUPAC name of 3-chloro-7-fluoro-1-methylisoquinoline (CID 154728230) is 3-chloro-7-fluoro-1-methylisoquinoline.
What is the SMILES notation for 3-chloro-7-fluoro-1-methylisoquinoline?
The canonical SMILES for 3-chloro-7-fluoro-1-methylisoquinoline is Cc1nc(Cl)cc2ccc(F)cc12.
What is the InChIKey of 3-chloro-7-fluoro-1-methylisoquinoline?
The InChIKey is RBUZCOSPDRTEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN/c1-6-9-5-8(12)3-2-7(9)4-10(11)13-6/h2-5H,1H3.
What are the key properties of 3-chloro-7-fluoro-1-methylisoquinoline?
3-chloro-7-fluoro-1-methylisoquinoline has a molecular weight of 195.62 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-1-methylisoquinoline is sourced from PubChem (CID 154728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).