1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one

C10H2F18O2 — CID 88903032

IUPAC1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2F18O2/c11-1-3(12,13)6(16,17)10(27,28)30-5(15,9(24,25)26)2(29)4(14,7(18,19)20)8(21,22)23/h1H2
InChIKeyLNUKZELISRYXAC-UHFFFAOYSA-N
MW496.09 g/mol
LogP5.47
Rot. Bonds7

About 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one

1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one (PubChem CID 88903032) has the molecular formula C10H2F18O2 and a molecular weight of 496.09 g/mol. Its IUPAC name is 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one
PubChem CID88903032
Molecular FormulaC10H2F18O2
Molecular Weight496.09 g/mol
Exact Mass495.98
IUPAC Name1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2F18O2/c11-1-3(12,13)6(16,17)10(27,28)30-5(15,9(24,25)26)2(29)4(14,7(18,19)20)8(21,22)23/h1H2
InChIKeyLNUKZELISRYXAC-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.09
LogP ≤ 55.47
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

1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
CID 88530414
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
(2S,6R)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione
CID 99650140
2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxybutanoyl fluoride
CID 11256917
2,2,3,3,4,4-hexafluoro-4-[(2S)-1,1,1,2,3-pentafluoro-3-oxopropan-2-yl]oxybutanoyl fluoride
CID 98047876
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl bromide
CID 97290730
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid;hydrochloride
CID 88623980
lithium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 23719472
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 51342034
4-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
CID 58623351
sodium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 3765118
2,2,2-trifluoroethyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162982682

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one?
The IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one (CID 88903032) is 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one?
The canonical SMILES for 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one is O=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one?
The InChIKey is LNUKZELISRYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F18O2/c11-1-3(12,13)6(16,17)10(27,28)30-5(15,9(24,25)26)2(29)4(14,7(18,19)20)8(21,22)23/h1H2.
What are the key properties of 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one?
1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one has a molecular weight of 496.09 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 88903032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).