4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one

C10H5Cl4F3O — CID 105349354

IUPAC4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl4F3O/c11-4-3-5(12)8(13)9(14)7(4)6(18)1-2-10(15,16)17/h3H,1-2H2
InChIKeyMPYWKKWELJFRPR-UHFFFAOYSA-N
MW339.96 g/mol
LogP5.83
Rot. Bonds3

About 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one

4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one (PubChem CID 105349354) has the molecular formula C10H5Cl4F3O and a molecular weight of 339.96 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one
PubChem CID105349354
Molecular FormulaC10H5Cl4F3O
Molecular Weight339.96 g/mol
Exact Mass337.90
IUPAC Name4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl4F3O/c11-4-3-5(12)8(13)9(14)7(4)6(18)1-2-10(15,16)17/h3H,1-2H2
InChIKeyMPYWKKWELJFRPR-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.96
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349265
2-(3,4-difluorophenyl)-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349322
1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one
CID 103522600
1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
CID 114976545
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
(5-chloro-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349259
(E)-4-oxo-4-(2,3,4,6-tetrachlorophenyl)but-2-enoic acid
CID 105349540
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
[5-oxo-5-(2,3,5,6-tetrachlorophenyl)pentyl]phosphanide
CID 141023153
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 158326677

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one (CID 105349354) is 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one is O=C(CCC(F)(F)F)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one?
The InChIKey is MPYWKKWELJFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl4F3O/c11-4-3-5(12)8(13)9(14)7(4)6(18)1-2-10(15,16)17/h3H,1-2H2.
What are the key properties of 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one?
4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one has a molecular weight of 339.96 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one is sourced from PubChem (CID 105349354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).