[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate

C9HF15O4 — CID 20760912

IUPAC[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=COC(F)(F)C(F)(F)C(OC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF15O4/c10-3(11,6(14,15)16)2(26)28-4(7(17,18)19,8(20,21)22)5(12,13)9(23,24)27-1-25/h1H
InChIKeyREICKRMQVOQEEK-UHFFFAOYSA-N
MW458.07 g/mol
LogP3.99
Rot. Bonds6

About [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate

[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20760912) has the molecular formula C9HF15O4 and a molecular weight of 458.07 g/mol. Its IUPAC name is [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID20760912
Molecular FormulaC9HF15O4
Molecular Weight458.07 g/mol
Exact Mass457.96
IUPAC Name[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=COC(F)(F)C(F)(F)C(OC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF15O4/c10-3(11,6(14,15)16)2(26)28-4(7(17,18)19,8(20,21)22)5(12,13)9(23,24)27-1-25/h1H
InChIKeyREICKRMQVOQEEK-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.07
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
CID 91133971
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl formate
CID 91152091
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
[1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]propyl] 2,2,3,3,3-pentafluoropropanoate
CID 131724887
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
1,1,2,2,2-pentafluoroethoxycarbonyl formate
CID 174676500
trifluorosilyl 2,2,3,3,3-pentafluoropropanoate
CID 23235509
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] carbonofluoridate
CID 87267388
[3-oxo-2-(2,2,3,3,3-pentafluoropropanoyloxy)propyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710742
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate (CID 20760912) is [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate is O=COC(F)(F)C(F)(F)C(OC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is REICKRMQVOQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF15O4/c10-3(11,6(14,15)16)2(26)28-4(7(17,18)19,8(20,21)22)5(12,13)9(23,24)27-1-25/h1H.
What are the key properties of [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate?
[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 458.07 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20760912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).