3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane

C20H16F8O3 — CID 163530906

IUPAC3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane
SMILESFc1cccc(C2OCCO2)c1CC(F)(F)F.O=Cc1cccc(F)c1CC(F)(F)F
InChIInChI=1S/C11H10F4O2.C9H6F4O/c12-9-3-1-2-7(10-16-4-5-17-10)8(9)6-11(13,14)15;10-8-3-1-2-6(5-14)7(8)4-9(11,12)13/h1-3,10H,4-6H2;1-3,5H,4H2
InChIKeyDSXHUQNQRIWEQO-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.72
Rot. Bonds4

About 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane

3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane (PubChem CID 163530906) has the molecular formula C20H16F8O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane
PubChem CID163530906
Molecular FormulaC20H16F8O3
Molecular Weight456.33 g/mol
Exact Mass456.10
IUPAC Name3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane
SMILESFc1cccc(C2OCCO2)c1CC(F)(F)F.O=Cc1cccc(F)c1CC(F)(F)F
InChIInChI=1S/C11H10F4O2.C9H6F4O/c12-9-3-1-2-7(10-16-4-5-17-10)8(9)6-11(13,14)15;10-8-3-1-2-6(5-14)7(8)4-9(11,12)13/h1-3,10H,4-6H2;1-3,5H,4H2
InChIKeyDSXHUQNQRIWEQO-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane?
The IUPAC name of 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane (CID 163530906) is 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane is Fc1cccc(C2OCCO2)c1CC(F)(F)F.O=Cc1cccc(F)c1CC(F)(F)F.
What is the InChIKey of 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane?
The InChIKey is DSXHUQNQRIWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2.C9H6F4O/c12-9-3-1-2-7(10-16-4-5-17-10)8(9)6-11(13,14)15;10-8-3-1-2-6(5-14)7(8)4-9(11,12)13/h1-3,10H,4-6H2;1-3,5H,4H2.
What are the key properties of 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane?
3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane has a molecular weight of 456.33 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 163530906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).