3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane

C13H15Br2FO — CID 66040862

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
SMILESFc1ccc(Br)cc1CC1(CBr)CCCOC1
InChIInChI=1S/C13H15Br2FO/c14-8-13(4-1-5-17-9-13)7-10-6-11(15)2-3-12(10)16/h2-3,6H,1,4-5,7-9H2
InChIKeyHEUIUXGUEAXSMB-UHFFFAOYSA-N
MW366.07 g/mol
LogP4.32
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane

3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane (PubChem CID 66040862) has the molecular formula C13H15Br2FO and a molecular weight of 366.07 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
PubChem CID66040862
Molecular FormulaC13H15Br2FO
Molecular Weight366.07 g/mol
Exact Mass363.95
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
SMILESFc1ccc(Br)cc1CC1(CBr)CCCOC1
InChIInChI=1S/C13H15Br2FO/c14-8-13(4-1-5-17-9-13)7-10-6-11(15)2-3-12(10)16/h2-3,6H,1,4-5,7-9H2
InChIKeyHEUIUXGUEAXSMB-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane 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

N-[[3-[(5-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 62718189
[1-[(5-bromo-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 65194695
[1-[(5-bromo-2-fluorophenyl)methyl]cyclopropyl]methanamine
CID 66023755
N-[[1-[(5-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 63509584
[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
CID 114113402
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
CID 66043066
3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
CID 112654905
3-(bromomethyl)-3-[(5-chlorothiophen-2-yl)methyl]oxane
CID 66042669
3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
CID 66034129
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane (CID 66040862) is 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane is Fc1ccc(Br)cc1CC1(CBr)CCCOC1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane?
The InChIKey is HEUIUXGUEAXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2FO/c14-8-13(4-1-5-17-9-13)7-10-6-11(15)2-3-12(10)16/h2-3,6H,1,4-5,7-9H2.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane?
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane has a molecular weight of 366.07 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane is sourced from PubChem (CID 66040862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).