2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one

C9H2Cl3F5O — CID 146009662

IUPAC2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one
SMILESO=C(c1cc(Cl)cc(Cl)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2Cl3F5O/c10-3-1-4(6(12)5(11)2-3)7(18)8(13,14)9(15,16)17/h1-2H
InChIKeyHCQKCPLVKQOXKB-UHFFFAOYSA-N
MW327.46 g/mol
LogP5.03
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one

2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one (PubChem CID 146009662) has the molecular formula C9H2Cl3F5O and a molecular weight of 327.46 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one
PubChem CID146009662
Molecular FormulaC9H2Cl3F5O
Molecular Weight327.46 g/mol
Exact Mass325.91
IUPAC Name2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one
SMILESO=C(c1cc(Cl)cc(Cl)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2Cl3F5O/c10-3-1-4(6(12)5(11)2-3)7(18)8(13,14)9(15,16)17/h1-2H
InChIKeyHCQKCPLVKQOXKB-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one (CID 146009662) is 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one is O=C(c1cc(Cl)cc(Cl)c1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one?
The InChIKey is HCQKCPLVKQOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl3F5O/c10-3-1-4(6(12)5(11)2-3)7(18)8(13,14)9(15,16)17/h1-2H.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one has a molecular weight of 327.46 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(2,3,5-trichlorophenyl)propan-1-one is sourced from PubChem (CID 146009662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).