2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one

C13H12BrFO3 — CID 53382865

IUPAC2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one
SMILESO=C1C=C(OCCF)CC(c2ccc(Br)cc2)O1
InChIInChI=1S/C13H12BrFO3/c14-10-3-1-9(2-4-10)12-7-11(17-6-5-15)8-13(16)18-12/h1-4,8,12H,5-7H2
InChIKeyNNTWTEFACMUHMR-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one

2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one (PubChem CID 53382865) has the molecular formula C13H12BrFO3 and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one
PubChem CID53382865
Molecular FormulaC13H12BrFO3
Molecular Weight315.14 g/mol
Exact Mass314.00
IUPAC Name2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one
SMILESO=C1C=C(OCCF)CC(c2ccc(Br)cc2)O1
InChIInChI=1S/C13H12BrFO3/c14-10-3-1-9(2-4-10)12-7-11(17-6-5-15)8-13(16)18-12/h1-4,8,12H,5-7H2
InChIKeyNNTWTEFACMUHMR-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one 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 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one (CID 53382865) is 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one is O=C1C=C(OCCF)CC(c2ccc(Br)cc2)O1.
What is the InChIKey of 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one?
The InChIKey is NNTWTEFACMUHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFO3/c14-10-3-1-9(2-4-10)12-7-11(17-6-5-15)8-13(16)18-12/h1-4,8,12H,5-7H2.
What are the key properties of 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one?
2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one has a molecular weight of 315.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one is sourced from PubChem (CID 53382865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).