2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane

C12H12BrClF2O — CID 81327614

IUPAC2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
SMILESCC1CCC(C(Cl)c2cc(F)c(Br)cc2F)O1
InChIInChI=1S/C12H12BrClF2O/c1-6-2-3-11(17-6)12(14)7-4-10(16)8(13)5-9(7)15/h4-6,11-12H,2-3H2,1H3
InChIKeyFPJRZCYTOVNFBU-UHFFFAOYSA-N
MW325.58 g/mol
LogP4.57
Rot. Bonds2

About 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane

2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane (PubChem CID 81327614) has the molecular formula C12H12BrClF2O and a molecular weight of 325.58 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
PubChem CID81327614
Molecular FormulaC12H12BrClF2O
Molecular Weight325.58 g/mol
Exact Mass323.97
IUPAC Name2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
SMILESCC1CCC(C(Cl)c2cc(F)c(Br)cc2F)O1
InChIInChI=1S/C12H12BrClF2O/c1-6-2-3-11(17-6)12(14)7-4-10(16)8(13)5-9(7)15/h4-6,11-12H,2-3H2,1H3
InChIKeyFPJRZCYTOVNFBU-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane 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-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane?
The IUPAC name of 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane (CID 81327614) is 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane.
What is the SMILES notation for 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane?
The canonical SMILES for 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane is CC1CCC(C(Cl)c2cc(F)c(Br)cc2F)O1.
What is the InChIKey of 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane?
The InChIKey is FPJRZCYTOVNFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF2O/c1-6-2-3-11(17-6)12(14)7-4-10(16)8(13)5-9(7)15/h4-6,11-12H,2-3H2,1H3.
What are the key properties of 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane?
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane has a molecular weight of 325.58 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane is sourced from PubChem (CID 81327614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).