4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane

C11H9ClF4O2 — CID 82776107

IUPAC4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESFc1ccc(C2OCC(CCl)O2)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF4O2/c12-4-7-5-17-10(18-7)8-2-1-6(13)3-9(8)11(14,15)16/h1-3,7,10H,4-5H2
InChIKeyPTEUVPDOURXYGW-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.50
Rot. Bonds2

About 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane

4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane (PubChem CID 82776107) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane
PubChem CID82776107
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESFc1ccc(C2OCC(CCl)O2)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF4O2/c12-4-7-5-17-10(18-7)8-2-1-6(13)3-9(8)11(14,15)16/h1-3,7,10H,4-5H2
InChIKeyPTEUVPDOURXYGW-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.50
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-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane (CID 82776107) is 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane is Fc1ccc(C2OCC(CCl)O2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane?
The InChIKey is PTEUVPDOURXYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c12-4-7-5-17-10(18-7)8-2-1-6(13)3-9(8)11(14,15)16/h1-3,7,10H,4-5H2.
What are the key properties of 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane?
4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane has a molecular weight of 284.64 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 82776107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).