3-bromo-1,1-difluorocyclobutane

C4H5BrF2 — CID 58557207

IUPAC3-bromo-1,1-difluorocyclobutane
SMILESFC1(F)CC(Br)C1
InChIInChI=1S/C4H5BrF2/c5-3-1-4(6,7)2-3/h3H,1-2H2
InChIKeyYBDREFHEOWCFLV-UHFFFAOYSA-N
MW170.98 g/mol
LogP2.18
Rot. Bonds

About 3-bromo-1,1-difluorocyclobutane

3-bromo-1,1-difluorocyclobutane (PubChem CID 58557207) has the molecular formula C4H5BrF2 and a molecular weight of 170.98 g/mol. Its IUPAC name is 3-bromo-1,1-difluorocyclobutane.

Molecular Properties

Compound Name3-bromo-1,1-difluorocyclobutane
PubChem CID58557207
Molecular FormulaC4H5BrF2
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name3-bromo-1,1-difluorocyclobutane
SMILESFC1(F)CC(Br)C1
InChIInChI=1S/C4H5BrF2/c5-3-1-4(6,7)2-3/h3H,1-2H2
InChIKeyYBDREFHEOWCFLV-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1-difluorocyclobutane 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 3-bromo-1,1-difluorocyclobutane?
The IUPAC name of 3-bromo-1,1-difluorocyclobutane (CID 58557207) is 3-bromo-1,1-difluorocyclobutane.
What is the SMILES notation for 3-bromo-1,1-difluorocyclobutane?
The canonical SMILES for 3-bromo-1,1-difluorocyclobutane is FC1(F)CC(Br)C1.
What is the InChIKey of 3-bromo-1,1-difluorocyclobutane?
The InChIKey is YBDREFHEOWCFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF2/c5-3-1-4(6,7)2-3/h3H,1-2H2.
What are the key properties of 3-bromo-1,1-difluorocyclobutane?
3-bromo-1,1-difluorocyclobutane has a molecular weight of 170.98 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-difluorocyclobutane is sourced from PubChem (CID 58557207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).