3-tert-butyl-2,7-dichloro-8-fluoroquinoline

C13H12Cl2FN — CID 63381988

IUPAC3-tert-butyl-2,7-dichloro-8-fluoroquinoline
SMILESCC(C)(C)c1cc2ccc(Cl)c(F)c2nc1Cl
InChIInChI=1S/C13H12Cl2FN/c1-13(2,3)8-6-7-4-5-9(14)10(16)11(7)17-12(8)15/h4-6H,1-3H3
InChIKeyHKOUWQSLVMNOBJ-UHFFFAOYSA-N
MW272.15 g/mol
LogP4.98
Rot. Bonds

About 3-tert-butyl-2,7-dichloro-8-fluoroquinoline

3-tert-butyl-2,7-dichloro-8-fluoroquinoline (PubChem CID 63381988) has the molecular formula C13H12Cl2FN and a molecular weight of 272.15 g/mol. Its IUPAC name is 3-tert-butyl-2,7-dichloro-8-fluoroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2,7-dichloro-8-fluoroquinoline
PubChem CID63381988
Molecular FormulaC13H12Cl2FN
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name3-tert-butyl-2,7-dichloro-8-fluoroquinoline
SMILESCC(C)(C)c1cc2ccc(Cl)c(F)c2nc1Cl
InChIInChI=1S/C13H12Cl2FN/c1-13(2,3)8-6-7-4-5-9(14)10(16)11(7)17-12(8)15/h4-6H,1-3H3
InChIKeyHKOUWQSLVMNOBJ-UHFFFAOYSA-N
XLogP4.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 54.98
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-tert-butyl-2,7-dichloro-8-fluoroquinoline?
The IUPAC name of 3-tert-butyl-2,7-dichloro-8-fluoroquinoline (CID 63381988) is 3-tert-butyl-2,7-dichloro-8-fluoroquinoline.
What is the SMILES notation for 3-tert-butyl-2,7-dichloro-8-fluoroquinoline?
The canonical SMILES for 3-tert-butyl-2,7-dichloro-8-fluoroquinoline is CC(C)(C)c1cc2ccc(Cl)c(F)c2nc1Cl.
What is the InChIKey of 3-tert-butyl-2,7-dichloro-8-fluoroquinoline?
The InChIKey is HKOUWQSLVMNOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN/c1-13(2,3)8-6-7-4-5-9(14)10(16)11(7)17-12(8)15/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-2,7-dichloro-8-fluoroquinoline?
3-tert-butyl-2,7-dichloro-8-fluoroquinoline has a molecular weight of 272.15 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,7-dichloro-8-fluoroquinoline is sourced from PubChem (CID 63381988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).