[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C13H6F10O4 — CID 91710793

IUPAC[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCc1c(OC(=O)C(F)(F)C(F)(F)F)cccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F10O4/c1-5-6(26-8(24)10(14,15)12(18,19)20)3-2-4-7(5)27-9(25)11(16,17)13(21,22)23/h2-4H,1H3
InChIKeyNPZQBNXXIOBJDN-UHFFFAOYSA-N
MW416.17 g/mol
LogP4.20
Rot. Bonds4

About [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710793) has the molecular formula C13H6F10O4 and a molecular weight of 416.17 g/mol. Its IUPAC name is [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91710793
Molecular FormulaC13H6F10O4
Molecular Weight416.17 g/mol
Exact Mass416.01
IUPAC Name[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCc1c(OC(=O)C(F)(F)C(F)(F)F)cccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F10O4/c1-5-6(26-8(24)10(14,15)12(18,19)20)3-2-4-7(5)27-9(25)11(16,17)13(21,22)23/h2-4H,1H3
InChIKeyNPZQBNXXIOBJDN-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710602
(2,3-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
CID 88574556
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710806
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
CID 88574356
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601
[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
CID 91712878
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate
CID 91754061
[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
CID 91710385
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
(2,3-dimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 162806450
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91710793) is [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is Cc1c(OC(=O)C(F)(F)C(F)(F)F)cccc1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is NPZQBNXXIOBJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F10O4/c1-5-6(26-8(24)10(14,15)12(18,19)20)3-2-4-7(5)27-9(25)11(16,17)13(21,22)23/h2-4H,1H3.
What are the key properties of [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 416.17 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).