4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline

C25H25F3N2O2 — CID 142858955

IUPAC4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline
SMILESCOCCOc1c(F)ccc2nccc(F)c12.Cc1ccc2nccc(C(C)C)c2c1F
InChIInChI=1S/C13H14FN.C12H11F2NO2/c1-8(2)10-6-7-15-11-5-4-9(3)13(14)12(10)11;1-16-6-7-17-12-9(14)2-3-10-11(12)8(13)4-5-15-10/h4-8H,1-3H3;2-5H,6-7H2,1H3
InChIKeyGDBINIJAWPJLOA-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.34
Rot. Bonds5

About 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline

4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline (PubChem CID 142858955) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline.

Molecular Properties

Compound Name4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline
PubChem CID142858955
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline
SMILESCOCCOc1c(F)ccc2nccc(F)c12.Cc1ccc2nccc(C(C)C)c2c1F
InChIInChI=1S/C13H14FN.C12H11F2NO2/c1-8(2)10-6-7-15-11-5-4-9(3)13(14)12(10)11;1-16-6-7-17-12-9(14)2-3-10-11(12)8(13)4-5-15-10/h4-8H,1-3H3;2-5H,6-7H2,1H3
InChIKeyGDBINIJAWPJLOA-UHFFFAOYSA-N
XLogP6.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline?
The IUPAC name of 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline (CID 142858955) is 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline.
What is the SMILES notation for 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline?
The canonical SMILES for 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline is COCCOc1c(F)ccc2nccc(F)c12.Cc1ccc2nccc(C(C)C)c2c1F.
What is the InChIKey of 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline?
The InChIKey is GDBINIJAWPJLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN.C12H11F2NO2/c1-8(2)10-6-7-15-11-5-4-9(3)13(14)12(10)11;1-16-6-7-17-12-9(14)2-3-10-11(12)8(13)4-5-15-10/h4-8H,1-3H3;2-5H,6-7H2,1H3.
What are the key properties of 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline?
4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline has a molecular weight of 442.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-(2-methoxyethoxy)quinoline;5-fluoro-6-methyl-4-propan-2-ylquinoline is sourced from PubChem (CID 142858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).