4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one

C10H5F15O — CID 118205586

IUPAC4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one
SMILESCCC(=O)C(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15O/c1-2-3(26)4(11,5(12,8(17,18)19)9(20,21)22)6(13,14)7(15,16)10(23,24)25/h2H2,1H3
InChIKeyMJGRQUHZWKAJIM-UHFFFAOYSA-N
MW426.12 g/mol
LogP5.34
Rot. Bonds5

About 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one

4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one (PubChem CID 118205586) has the molecular formula C10H5F15O and a molecular weight of 426.12 g/mol. Its IUPAC name is 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one.

Molecular Properties

Compound Name4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one
PubChem CID118205586
Molecular FormulaC10H5F15O
Molecular Weight426.12 g/mol
Exact Mass426.01
IUPAC Name4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one
SMILESCCC(=O)C(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15O/c1-2-3(26)4(11,5(12,8(17,18)19)9(20,21)22)6(13,14)7(15,16)10(23,24)25/h2H2,1H3
InChIKeyMJGRQUHZWKAJIM-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.12
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one with MolForge

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Related Compounds

2,2-difluoropentan-3-one
CID 23462566
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
ethanol;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 174740499
2,2-difluoro-3-oxopentanoate
CID 154067927
1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
CID 162555242
3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid
CID 175341912
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one?
The IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one (CID 118205586) is 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one.
What is the SMILES notation for 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one?
The canonical SMILES for 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one is CCC(=O)C(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one?
The InChIKey is MJGRQUHZWKAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15O/c1-2-3(26)4(11,5(12,8(17,18)19)9(20,21)22)6(13,14)7(15,16)10(23,24)25/h2H2,1H3.
What are the key properties of 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one?
4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one has a molecular weight of 426.12 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one is sourced from PubChem (CID 118205586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).