1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene

C12H13BrF2 — CID 66048663

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene
SMILESFc1cccc(CC2(CBr)CCC2)c1F
InChIInChI=1S/C12H13BrF2/c13-8-12(5-2-6-12)7-9-3-1-4-10(14)11(9)15/h1,3-4H,2,5-8H2
InChIKeyQNESEFPVXOUZAJ-UHFFFAOYSA-N
MW275.14 g/mol
LogP4.07
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene

1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene (PubChem CID 66048663) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene
PubChem CID66048663
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene
SMILESFc1cccc(CC2(CBr)CCC2)c1F
InChIInChI=1S/C12H13BrF2/c13-8-12(5-2-6-12)7-9-3-1-4-10(14)11(9)15/h1,3-4H,2,5-8H2
InChIKeyQNESEFPVXOUZAJ-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764
[1-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 65391305
N-[[1-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 55106547
1,2-difluoro-3-[(1-isocyanocyclobutyl)methyl]benzene
CID 176776883
N-[[1-[(2,3-difluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66024265
1-[[1-(bromomethyl)cyclopentyl]methoxymethyl]-2-fluorobenzene
CID 65001094
[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 102858966
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
(2,3-difluorophenyl)methanamine
CID 2736941
2-[(2,3-difluorophenyl)methyl]-2-methylpyrrolidine
CID 66466439
3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
CID 112654905
3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
CID 102863787

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene (CID 66048663) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene is Fc1cccc(CC2(CBr)CCC2)c1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene?
The InChIKey is QNESEFPVXOUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2/c13-8-12(5-2-6-12)7-9-3-1-4-10(14)11(9)15/h1,3-4H,2,5-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene?
1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene has a molecular weight of 275.14 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 66048663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).