[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene

C19H7F21O — CID 12865306

IUPAC[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene
SMILESFC(F)(F)C(=C=C(C(F)(F)C(F)(F)F)C(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H7F21O/c20-12(21,15(27,28)19(38,39)40)10(14(24,25)26)6-9(13(22,23)18(35,36)37)11(16(29,30)31,17(32,33)34)41-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyBSQSOTLXCPOYPN-UHFFFAOYSA-N
MW650.22 g/mol
LogP9.11
Rot. Bonds7

About [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene

[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene (PubChem CID 12865306) has the molecular formula C19H7F21O and a molecular weight of 650.22 g/mol. Its IUPAC name is [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene
PubChem CID12865306
Molecular FormulaC19H7F21O
Molecular Weight650.22 g/mol
Exact Mass650.02
IUPAC Name[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene
SMILESFC(F)(F)C(=C=C(C(F)(F)C(F)(F)F)C(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H7F21O/c20-12(21,15(27,28)19(38,39)40)10(14(24,25)26)6-9(13(22,23)18(35,36)37)11(16(29,30)31,17(32,33)34)41-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyBSQSOTLXCPOYPN-UHFFFAOYSA-N
XLogP9.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene with MolForge

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Related Compounds

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benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162994134
2-[(4-chlorophenyl)methoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 13384299
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)acetamide
CID 3658518
(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
CID 15852818
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
CID 170115292
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
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CID 101004595

Frequently Asked Questions

What is the IUPAC name of [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene?
The IUPAC name of [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene (CID 12865306) is [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene.
What is the SMILES notation for [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene?
The canonical SMILES for [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene is FC(F)(F)C(=C=C(C(F)(F)C(F)(F)F)C(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene?
The InChIKey is BSQSOTLXCPOYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F21O/c20-12(21,15(27,28)19(38,39)40)10(14(24,25)26)6-9(13(22,23)18(35,36)37)11(16(29,30)31,17(32,33)34)41-7-8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene?
[1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene has a molecular weight of 650.22 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,6,6,7,7,8,8,8-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)-2,5-bis(trifluoromethyl)octa-3,4-dien-2-yl]oxymethylbenzene is sourced from PubChem (CID 12865306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).