2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione

C16HF21O2 — CID 140518745

IUPAC2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16HF21O2/c17-2-1(3(18)5(20)6(21)4(2)19)8(38)7(22)9(39)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h7H
InChIKeyIXRGOVDRTHHEKU-UHFFFAOYSA-N
MW624.14 g/mol
LogP6.85
Rot. Bonds9

About 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione

2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione (PubChem CID 140518745) has the molecular formula C16HF21O2 and a molecular weight of 624.14 g/mol. Its IUPAC name is 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione.

Molecular Properties

Compound Name2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione
PubChem CID140518745
Molecular FormulaC16HF21O2
Molecular Weight624.14 g/mol
Exact Mass623.96
IUPAC Name2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16HF21O2/c17-2-1(3(18)5(20)6(21)4(2)19)8(38)7(22)9(39)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h7H
InChIKeyIXRGOVDRTHHEKU-UHFFFAOYSA-N
XLogP6.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione with MolForge

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Related Compounds

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CID 155662844
[difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium
CID 155668519
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
lithium;hydride;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 173098001
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
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2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione?
The IUPAC name of 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione (CID 140518745) is 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione.
What is the SMILES notation for 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione?
The canonical SMILES for 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione is O=C(c1c(F)c(F)c(F)c(F)c1F)C(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione?
The InChIKey is IXRGOVDRTHHEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF21O2/c17-2-1(3(18)5(20)6(21)4(2)19)8(38)7(22)9(39)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h7H.
What are the key properties of 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione?
2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione has a molecular weight of 624.14 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)decane-1,3-dione is sourced from PubChem (CID 140518745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).