4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane

C6H5ClF6O2 — CID 22446545

IUPAC4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
SMILESCC1OC(C(F)(F)F)C(Cl)(C(F)(F)F)O1
InChIInChI=1S/C6H5ClF6O2/c1-2-14-3(5(8,9)10)4(7,15-2)6(11,12)13/h2-3H,1H3
InChIKeyWMESEDLKNIFOHU-UHFFFAOYSA-N
MW258.54 g/mol
LogP2.81
Rot. Bonds

About 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane

4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 22446545) has the molecular formula C6H5ClF6O2 and a molecular weight of 258.54 g/mol. Its IUPAC name is 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID22446545
Molecular FormulaC6H5ClF6O2
Molecular Weight258.54 g/mol
Exact Mass257.99
IUPAC Name4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
SMILESCC1OC(C(F)(F)F)C(Cl)(C(F)(F)F)O1
InChIInChI=1S/C6H5ClF6O2/c1-2-14-3(5(8,9)10)4(7,15-2)6(11,12)13/h2-3H,1H3
InChIKeyWMESEDLKNIFOHU-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane (CID 22446545) is 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane is CC1OC(C(F)(F)F)C(Cl)(C(F)(F)F)O1.
What is the InChIKey of 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is WMESEDLKNIFOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF6O2/c1-2-14-3(5(8,9)10)4(7,15-2)6(11,12)13/h2-3H,1H3.
What are the key properties of 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane?
4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 258.54 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 22446545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).