3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane

C15H19BrClFO — CID 81050749

IUPAC3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCc1cc(C(Br)C2C(C)OC(C)C2C)c(Cl)cc1F
InChIInChI=1S/C15H19BrClFO/c1-7-5-11(12(17)6-13(7)18)15(16)14-8(2)9(3)19-10(14)4/h5-6,8-10,14-15H,1-4H3
InChIKeyMZYOASCUIYLABB-UHFFFAOYSA-N
MW349.67 g/mol
LogP5.28
Rot. Bonds2

About 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane

3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane (PubChem CID 81050749) has the molecular formula C15H19BrClFO and a molecular weight of 349.67 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane
PubChem CID81050749
Molecular FormulaC15H19BrClFO
Molecular Weight349.67 g/mol
Exact Mass348.03
IUPAC Name3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCc1cc(C(Br)C2C(C)OC(C)C2C)c(Cl)cc1F
InChIInChI=1S/C15H19BrClFO/c1-7-5-11(12(17)6-13(7)18)15(16)14-8(2)9(3)19-10(14)4/h5-6,8-10,14-15H,1-4H3
InChIKeyMZYOASCUIYLABB-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2,4,5-trimethyloxolane
CID 104546511
3-[chloro-(4-chloro-2,5-dimethylphenyl)methyl]-2,4,5-trimethyloxolane
CID 65157637
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
(4-bromo-5-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 105399546
3-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,4,5-trimethyloxolane
CID 79746653
(2,4-dichlorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 65156692
(4-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 115827775
(2,4-dichlorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 65157693
3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane
CID 65158260
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane (CID 81050749) is 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane is Cc1cc(C(Br)C2C(C)OC(C)C2C)c(Cl)cc1F.
What is the InChIKey of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is MZYOASCUIYLABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClFO/c1-7-5-11(12(17)6-13(7)18)15(16)14-8(2)9(3)19-10(14)4/h5-6,8-10,14-15H,1-4H3.
What are the key properties of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane?
3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 349.67 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 81050749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).