1-bromo-3-(3,3-difluorocyclobutyl)benzene

C10H9BrF2 — CID 115046002

IUPAC1-bromo-3-(3,3-difluorocyclobutyl)benzene
SMILESFC1(F)CC(c2cccc(Br)c2)C1
InChIInChI=1S/C10H9BrF2/c11-9-3-1-2-7(4-9)8-5-10(12,13)6-8/h1-4,8H,5-6H2
InChIKeyHJPPMYUYZKVEGP-UHFFFAOYSA-N
MW247.08 g/mol
LogP3.96
Rot. Bonds1

About 1-bromo-3-(3,3-difluorocyclobutyl)benzene

1-bromo-3-(3,3-difluorocyclobutyl)benzene (PubChem CID 115046002) has the molecular formula C10H9BrF2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 1-bromo-3-(3,3-difluorocyclobutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3-difluorocyclobutyl)benzene
PubChem CID115046002
Molecular FormulaC10H9BrF2
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name1-bromo-3-(3,3-difluorocyclobutyl)benzene
SMILESFC1(F)CC(c2cccc(Br)c2)C1
InChIInChI=1S/C10H9BrF2/c11-9-3-1-2-7(4-9)8-5-10(12,13)6-8/h1-4,8H,5-6H2
InChIKeyHJPPMYUYZKVEGP-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-3-(3,3-difluorocyclobutyl)benzene 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 1-bromo-3-(3,3-difluorocyclobutyl)benzene?
The IUPAC name of 1-bromo-3-(3,3-difluorocyclobutyl)benzene (CID 115046002) is 1-bromo-3-(3,3-difluorocyclobutyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3-difluorocyclobutyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3-difluorocyclobutyl)benzene is FC1(F)CC(c2cccc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-(3,3-difluorocyclobutyl)benzene?
The InChIKey is HJPPMYUYZKVEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2/c11-9-3-1-2-7(4-9)8-5-10(12,13)6-8/h1-4,8H,5-6H2.
What are the key properties of 1-bromo-3-(3,3-difluorocyclobutyl)benzene?
1-bromo-3-(3,3-difluorocyclobutyl)benzene has a molecular weight of 247.08 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-difluorocyclobutyl)benzene is sourced from PubChem (CID 115046002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).