3-[4-(trifluoromethyl)phenyl]oxan-4-one

C12H11F3O2 — CID 58075307

IUPAC3-[4-(trifluoromethyl)phenyl]oxan-4-one
SMILESO=C1CCOCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c13-12(14,15)9-3-1-8(2-4-9)10-7-17-6-5-11(10)16/h1-4,10H,5-7H2
InChIKeyUBVJGZFCUOLMMQ-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.78
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]oxan-4-one

3-[4-(trifluoromethyl)phenyl]oxan-4-one (PubChem CID 58075307) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]oxan-4-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]oxan-4-one
PubChem CID58075307
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-[4-(trifluoromethyl)phenyl]oxan-4-one
SMILESO=C1CCOCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c13-12(14,15)9-3-1-8(2-4-9)10-7-17-6-5-11(10)16/h1-4,10H,5-7H2
InChIKeyUBVJGZFCUOLMMQ-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]oxan-4-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]oxan-4-one (CID 58075307) is 3-[4-(trifluoromethyl)phenyl]oxan-4-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]oxan-4-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]oxan-4-one is O=C1CCOCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]oxan-4-one?
The InChIKey is UBVJGZFCUOLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-12(14,15)9-3-1-8(2-4-9)10-7-17-6-5-11(10)16/h1-4,10H,5-7H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]oxan-4-one?
3-[4-(trifluoromethyl)phenyl]oxan-4-one has a molecular weight of 244.21 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]oxan-4-one is sourced from PubChem (CID 58075307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).