2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one

C12H10F4O2 — CID 113292103

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one
SMILESO=C1CCOC(c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H10F4O2/c13-9-4-7(3-8(5-9)12(14,15)16)11-6-10(17)1-2-18-11/h3-5,11H,1-2,6H2
InChIKeyITTOPKDURGVMQL-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.27
Rot. Bonds1

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one

2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one (PubChem CID 113292103) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one
PubChem CID113292103
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one
SMILESO=C1CCOC(c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H10F4O2/c13-9-4-7(3-8(5-9)12(14,15)16)11-6-10(17)1-2-18-11/h3-5,11H,1-2,6H2
InChIKeyITTOPKDURGVMQL-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one (CID 113292103) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one is O=C1CCOC(c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one?
The InChIKey is ITTOPKDURGVMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c13-9-4-7(3-8(5-9)12(14,15)16)11-6-10(17)1-2-18-11/h3-5,11H,1-2,6H2.
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one?
2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one has a molecular weight of 262.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one is sourced from PubChem (CID 113292103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).