4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one

C17H15F3O2 — CID 140592638

IUPAC4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one
SMILESCC(CC(=O)Cc1cc(F)c(F)cc1F)Oc1ccccc1
InChIInChI=1S/C17H15F3O2/c1-11(22-14-5-3-2-4-6-14)7-13(21)8-12-9-16(19)17(20)10-15(12)18/h2-6,9-11H,7-8H2,1H3
InChIKeyFPNACHANQWYRPQ-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.07
Rot. Bonds6

About 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one

4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one (PubChem CID 140592638) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one.

Molecular Properties

Compound Name4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one
PubChem CID140592638
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one
SMILESCC(CC(=O)Cc1cc(F)c(F)cc1F)Oc1ccccc1
InChIInChI=1S/C17H15F3O2/c1-11(22-14-5-3-2-4-6-14)7-13(21)8-12-9-16(19)17(20)10-15(12)18/h2-6,9-11H,7-8H2,1H3
InChIKeyFPNACHANQWYRPQ-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one?
The IUPAC name of 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one (CID 140592638) is 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one.
What is the SMILES notation for 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one?
The canonical SMILES for 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one is CC(CC(=O)Cc1cc(F)c(F)cc1F)Oc1ccccc1.
What is the InChIKey of 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one?
The InChIKey is FPNACHANQWYRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-11(22-14-5-3-2-4-6-14)7-13(21)8-12-9-16(19)17(20)10-15(12)18/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one?
4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one has a molecular weight of 308.30 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(2,4,5-trifluorophenyl)pentan-2-one is sourced from PubChem (CID 140592638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).