3-(3-fluoropropoxy)quinoline-4-carboxylic acid

C13H12FNO3 — CID 81106756

IUPAC3-(3-fluoropropoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(OCCCF)cnc2ccccc12
InChIInChI=1S/C13H12FNO3/c14-6-3-7-18-11-8-15-10-5-2-1-4-9(10)12(11)13(16)17/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyREDWFKJSAGDKIY-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.67
Rot. Bonds5

About 3-(3-fluoropropoxy)quinoline-4-carboxylic acid

3-(3-fluoropropoxy)quinoline-4-carboxylic acid (PubChem CID 81106756) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(3-fluoropropoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoropropoxy)quinoline-4-carboxylic acid
PubChem CID81106756
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-(3-fluoropropoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(OCCCF)cnc2ccccc12
InChIInChI=1S/C13H12FNO3/c14-6-3-7-18-11-8-15-10-5-2-1-4-9(10)12(11)13(16)17/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyREDWFKJSAGDKIY-UHFFFAOYSA-N
XLogP2.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-fluoropropoxy)quinoline-4-carboxylic acid?
The IUPAC name of 3-(3-fluoropropoxy)quinoline-4-carboxylic acid (CID 81106756) is 3-(3-fluoropropoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-fluoropropoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(3-fluoropropoxy)quinoline-4-carboxylic acid is O=C(O)c1c(OCCCF)cnc2ccccc12.
What is the InChIKey of 3-(3-fluoropropoxy)quinoline-4-carboxylic acid?
The InChIKey is REDWFKJSAGDKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-6-3-7-18-11-8-15-10-5-2-1-4-9(10)12(11)13(16)17/h1-2,4-5,8H,3,6-7H2,(H,16,17).
What are the key properties of 3-(3-fluoropropoxy)quinoline-4-carboxylic acid?
3-(3-fluoropropoxy)quinoline-4-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 81106756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).