4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane

C15H14BrClF6O4 — CID 151612677

IUPAC4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COC(F)(F)C(F)(F)Br)(c2ccc(OC(F)F)cc2Cl)O1
InChIInChI=1S/C15H14BrClF6O4/c1-12(2)24-6-13(27-12,7-25-15(22,23)14(16,20)21)9-4-3-8(5-10(9)17)26-11(18)19/h3-5,11H,6-7H2,1-2H3
InChIKeyQMVNBHYLBYLGIC-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.52
Rot. Bonds7

About 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane

4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 151612677) has the molecular formula C15H14BrClF6O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID151612677
Molecular FormulaC15H14BrClF6O4
Molecular Weight487.62 g/mol
Exact Mass485.97
IUPAC Name4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COC(F)(F)C(F)(F)Br)(c2ccc(OC(F)F)cc2Cl)O1
InChIInChI=1S/C15H14BrClF6O4/c1-12(2)24-6-13(27-12,7-25-15(22,23)14(16,20)21)9-4-3-8(5-10(9)17)26-11(18)19/h3-5,11H,6-7H2,1-2H3
InChIKeyQMVNBHYLBYLGIC-UHFFFAOYSA-N
XLogP5.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane (CID 151612677) is 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(COC(F)(F)C(F)(F)Br)(c2ccc(OC(F)F)cc2Cl)O1.
What is the InChIKey of 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is QMVNBHYLBYLGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF6O4/c1-12(2)24-6-13(27-12,7-25-15(22,23)14(16,20)21)9-4-3-8(5-10(9)17)26-11(18)19/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane?
4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 487.62 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-1,1,2,2-tetrafluoroethoxy)methyl]-4-[2-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 151612677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).