(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate

C15H11BrFNO3 — CID 57186281

IUPAC(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCC(=O)c1ccc(F)cc1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H11BrFNO3/c1-2-13(19)12-4-3-11(17)6-14(12)21-15(20)9-5-10(16)8-18-7-9/h3-8H,2H2,1H3
InChIKeyMFXSVXDNSRPMDL-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.80
Rot. Bonds4

About (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate

(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 57186281) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID57186281
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCC(=O)c1ccc(F)cc1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H11BrFNO3/c1-2-13(19)12-4-3-11(17)6-14(12)21-15(20)9-5-10(16)8-18-7-9/h3-8H,2H2,1H3
InChIKeyMFXSVXDNSRPMDL-UHFFFAOYSA-N
XLogP3.80
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate (CID 57186281) is (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate is CCC(=O)c1ccc(F)cc1OC(=O)c1cncc(Br)c1.
What is the InChIKey of (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is MFXSVXDNSRPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c1-2-13(19)12-4-3-11(17)6-14(12)21-15(20)9-5-10(16)8-18-7-9/h3-8H,2H2,1H3.
What are the key properties of (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate?
(5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 352.16 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-propanoylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 57186281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).