2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one

C7H7BrF2O2 — CID 101441522

IUPAC2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one
SMILESO=C1OC(CCCBr)C(F)=C1F
InChIInChI=1S/C7H7BrF2O2/c8-3-1-2-4-5(9)6(10)7(11)12-4/h4H,1-3H2
InChIKeyYVXQQFMSPFJFKX-UHFFFAOYSA-N
MW241.03 g/mol
LogP2.24
Rot. Bonds3

About 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one

2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one (PubChem CID 101441522) has the molecular formula C7H7BrF2O2 and a molecular weight of 241.03 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one
PubChem CID101441522
Molecular FormulaC7H7BrF2O2
Molecular Weight241.03 g/mol
Exact Mass239.96
IUPAC Name2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one
SMILESO=C1OC(CCCBr)C(F)=C1F
InChIInChI=1S/C7H7BrF2O2/c8-3-1-2-4-5(9)6(10)7(11)12-4/h4H,1-3H2
InChIKeyYVXQQFMSPFJFKX-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-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-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one?
The IUPAC name of 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one (CID 101441522) is 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one.
What is the SMILES notation for 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one?
The canonical SMILES for 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one is O=C1OC(CCCBr)C(F)=C1F.
What is the InChIKey of 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one?
The InChIKey is YVXQQFMSPFJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2O2/c8-3-1-2-4-5(9)6(10)7(11)12-4/h4H,1-3H2.
What are the key properties of 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one?
2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one has a molecular weight of 241.03 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3,4-difluoro-2H-furan-5-one is sourced from PubChem (CID 101441522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).