4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one

C16H19F3O3 — CID 58026121

IUPAC4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1C1OCCCO1
InChIInChI=1S/C16H19F3O3/c1-15(2,10-13(20)16(17,18)19)12-7-4-3-6-11(12)14-21-8-5-9-22-14/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyVWDDIBFSPCWHOH-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.92
Rot. Bonds4

About 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one

4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one (PubChem CID 58026121) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one
PubChem CID58026121
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1C1OCCCO1
InChIInChI=1S/C16H19F3O3/c1-15(2,10-13(20)16(17,18)19)12-7-4-3-6-11(12)14-21-8-5-9-22-14/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyVWDDIBFSPCWHOH-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one (CID 58026121) is 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one is CC(C)(CC(=O)C(F)(F)F)c1ccccc1C1OCCCO1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one?
The InChIKey is VWDDIBFSPCWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-15(2,10-13(20)16(17,18)19)12-7-4-3-6-11(12)14-21-8-5-9-22-14/h3-4,6-7,14H,5,8-10H2,1-2H3.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one?
4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one has a molecular weight of 316.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 58026121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).