1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C11H3Cl2F9O — CID 146009488

IUPAC1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1cccc(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H3Cl2F9O/c12-5-3-1-2-4(6(5)13)7(23)8(14,15)9(16,17)10(18,19)11(20,21)22/h1-3H
InChIKeyFJDRLWVAYVUABP-UHFFFAOYSA-N
MW393.03 g/mol
LogP5.64
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146009488) has the molecular formula C11H3Cl2F9O and a molecular weight of 393.03 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146009488
Molecular FormulaC11H3Cl2F9O
Molecular Weight393.03 g/mol
Exact Mass391.94
IUPAC Name1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1cccc(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H3Cl2F9O/c12-5-3-1-2-4(6(5)13)7(23)8(14,15)9(16,17)10(18,19)11(20,21)22/h1-3H
InChIKeyFJDRLWVAYVUABP-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.03
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146009488) is 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is O=C(c1cccc(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is FJDRLWVAYVUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl2F9O/c12-5-3-1-2-4(6(5)13)7(23)8(14,15)9(16,17)10(18,19)11(20,21)22/h1-3H.
What are the key properties of 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 393.03 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146009488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).