1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one

C10H5ClF6O — CID 114038362

IUPAC1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(Cc1ccc(Cl)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF6O/c11-6-2-1-5(7(12)4-6)3-8(18)9(13,14)10(15,16)17/h1-2,4H,3H2
InChIKeyAYCFAFJJSKZYBZ-UHFFFAOYSA-N
MW290.59 g/mol
LogP3.79
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one

1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one (PubChem CID 114038362) has the molecular formula C10H5ClF6O and a molecular weight of 290.59 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one
PubChem CID114038362
Molecular FormulaC10H5ClF6O
Molecular Weight290.59 g/mol
Exact Mass289.99
IUPAC Name1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(Cc1ccc(Cl)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF6O/c11-6-2-1-5(7(12)4-6)3-8(18)9(13,14)10(15,16)17/h1-2,4H,3H2
InChIKeyAYCFAFJJSKZYBZ-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one (CID 114038362) is 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one is O=C(Cc1ccc(Cl)cc1F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one?
The InChIKey is AYCFAFJJSKZYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6O/c11-6-2-1-5(7(12)4-6)3-8(18)9(13,14)10(15,16)17/h1-2,4H,3H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one?
1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one has a molecular weight of 290.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one is sourced from PubChem (CID 114038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).