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

C13H5F13O2 — CID 146009194

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
SMILESO=C(c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c14-8(15)10(18,19)28-6-3-1-2-5(4-6)7(27)9(16,17)11(20,21)12(22,23)13(24,25)26/h1-4,8H
InChIKeyWMZRXAHUYQJVMY-UHFFFAOYSA-N
MW440.16 g/mol
LogP5.57
Rot. Bonds7

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

2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one (PubChem CID 146009194) has the molecular formula C13H5F13O2 and a molecular weight of 440.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
PubChem CID146009194
Molecular FormulaC13H5F13O2
Molecular Weight440.16 g/mol
Exact Mass440.01
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
SMILESO=C(c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c14-8(15)10(18,19)28-6-3-1-2-5(4-6)7(27)9(16,17)11(20,21)12(22,23)13(24,25)26/h1-4,8H
InChIKeyWMZRXAHUYQJVMY-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006516
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600
2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 2316979
N-(cycloheptylideneamino)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 4866547
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one (CID 146009194) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one is O=C(c1cccc(OC(F)(F)C(F)F)c1)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-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one?
The InChIKey is WMZRXAHUYQJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O2/c14-8(15)10(18,19)28-6-3-1-2-5(4-6)7(27)9(16,17)11(20,21)12(22,23)13(24,25)26/h1-4,8H.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one has a molecular weight of 440.16 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 146009194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).