5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one

C11H8F6O — CID 115792229

IUPAC5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H8F6O/c12-7-4-3-6(9(13)10(7)14)8(18)2-1-5-11(15,16)17/h3-4H,1-2,5H2
InChIKeyGNTNNAYCYBEUNU-UHFFFAOYSA-N
MW270.17 g/mol
LogP4.02
Rot. Bonds4

About 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one

5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one (PubChem CID 115792229) has the molecular formula C11H8F6O and a molecular weight of 270.17 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
PubChem CID115792229
Molecular FormulaC11H8F6O
Molecular Weight270.17 g/mol
Exact Mass270.05
IUPAC Name5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H8F6O/c12-7-4-3-6(9(13)10(7)14)8(18)2-1-5-11(15,16)17/h3-4H,1-2,5H2
InChIKeyGNTNNAYCYBEUNU-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792182
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116581171
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
2-(1,3-dioxolan-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 103543680
2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone
CID 116588949

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one (CID 115792229) is 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one is O=C(CCCC(F)(F)F)c1ccc(F)c(F)c1F.
What is the InChIKey of 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one?
The InChIKey is GNTNNAYCYBEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O/c12-7-4-3-6(9(13)10(7)14)8(18)2-1-5-11(15,16)17/h3-4H,1-2,5H2.
What are the key properties of 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one?
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one has a molecular weight of 270.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one is sourced from PubChem (CID 115792229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).