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

C12H12BrClF2O — CID 114826991

IUPAC4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
SMILESCC1CC(C(Cl)c2cc(F)c(Br)cc2F)CO1
InChIInChI=1S/C12H12BrClF2O/c1-6-2-7(5-17-6)12(14)8-3-11(16)9(13)4-10(8)15/h3-4,6-7,12H,2,5H2,1H3
InChIKeyFGSCHGXUPXDXRB-UHFFFAOYSA-N
MW325.58 g/mol
LogP4.43
Rot. Bonds2

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

4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane (PubChem CID 114826991) has the molecular formula C12H12BrClF2O and a molecular weight of 325.58 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
PubChem CID114826991
Molecular FormulaC12H12BrClF2O
Molecular Weight325.58 g/mol
Exact Mass323.97
IUPAC Name4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
SMILESCC1CC(C(Cl)c2cc(F)c(Br)cc2F)CO1
InChIInChI=1S/C12H12BrClF2O/c1-6-2-7(5-17-6)12(14)8-3-11(16)9(13)4-10(8)15/h3-4,6-7,12H,2,5H2,1H3
InChIKeyFGSCHGXUPXDXRB-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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'}

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Related Compounds

4-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]-2-methyloxolane
CID 114826841
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
CID 65021044
(5-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 115820673
(3-bromo-4-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826764
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115819109
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115784886
4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
CID 114826848
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
CID 114826962
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
CID 114826706
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane?
The IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane (CID 114826991) is 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane.
What is the SMILES notation for 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane?
The canonical SMILES for 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane is CC1CC(C(Cl)c2cc(F)c(Br)cc2F)CO1.
What is the InChIKey of 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane?
The InChIKey is FGSCHGXUPXDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF2O/c1-6-2-7(5-17-6)12(14)8-3-11(16)9(13)4-10(8)15/h3-4,6-7,12H,2,5H2,1H3.
What are the key properties of 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane?
4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane has a molecular weight of 325.58 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane is sourced from PubChem (CID 114826991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).