2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one

C12H3F13O — CID 146009000

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
SMILESO=C(c1cccc(F)c1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F13O/c13-5-3-1-2-4(6(5)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H
InChIKeyFOLSWCTUFAYOOZ-UHFFFAOYSA-N
MW410.13 g/mol
LogP5.50
Rot. Bonds4

About 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one

2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 146009000) has the molecular formula C12H3F13O and a molecular weight of 410.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID146009000
Molecular FormulaC12H3F13O
Molecular Weight410.13 g/mol
Exact Mass410.00
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
SMILESO=C(c1cccc(F)c1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F13O/c13-5-3-1-2-4(6(5)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H
InChIKeyFOLSWCTUFAYOOZ-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.13
LogP ≤ 55.50
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 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one (CID 146009000) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one is O=C(c1cccc(F)c1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is FOLSWCTUFAYOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F13O/c13-5-3-1-2-4(6(5)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 410.13 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 146009000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).