4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

C9H3F13O4 — CID 59297117

IUPAC4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
SMILESCC(F)(F)C(F)(F)OC(F)(F)C1(F)OC(C(=O)F)(C(F)(F)F)OC1(F)F
InChIInChI=1S/C9H3F13O4/c1-3(11,12)7(17,18)26-9(21,22)5(13)8(19,20)25-4(24-5,2(10)23)6(14,15)16/h1H3
InChIKeyOBIKGKSWYYDAFD-UHFFFAOYSA-N
MW422.09 g/mol
LogP3.90
Rot. Bonds5

About 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride (PubChem CID 59297117) has the molecular formula C9H3F13O4 and a molecular weight of 422.09 g/mol. Its IUPAC name is 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride.

Molecular Properties

Compound Name4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
PubChem CID59297117
Molecular FormulaC9H3F13O4
Molecular Weight422.09 g/mol
Exact Mass421.98
IUPAC Name4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
SMILESCC(F)(F)C(F)(F)OC(F)(F)C1(F)OC(C(=O)F)(C(F)(F)F)OC1(F)F
InChIInChI=1S/C9H3F13O4/c1-3(11,12)7(17,18)26-9(21,22)5(13)8(19,20)25-4(24-5,2(10)23)6(14,15)16/h1H3
InChIKeyOBIKGKSWYYDAFD-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(2,3,3-trifluorooxiran-2-yl)methoxy]-1,1,2,2-tetrafluoroethanesulfonyl fluoride
CID 20502261
fluoro 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 59086773
2-[[2-[2-[1-[difluoro-(2,3,3-trifluorooxiran-2-yl)methoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,2-tetrafluoroethoxy]-1,1,2,3,3,3-hexafluoropropoxy]-difluoromethyl]-2,3,3-trifluorooxirane
CID 20507001
4-[[[2-(difluoromethylidene)-4,5,5-trifluoro-1,3-dioxolan-4-yl]-difluoromethoxy]-difluoromethyl]-2,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane
CID 89341117
4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 86017593
sulfuric acid;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 87965023
[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 89224575
potassium 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 140580119
(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 20816547
(2R,4R)-4-fluoro-5-oxo-2,4-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
CID 98047390
[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 21133315
1,1,2,2,3-pentafluoro-3-[1,2,2,3,3-pentafluoro-3-hydroxy-1-(2,3,3-trifluorooxiran-2-yl)propoxy]-3-(2,3,3-trifluorooxiran-2-yl)propan-1-ol
CID 139796501

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The IUPAC name of 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride (CID 59297117) is 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride.
What is the SMILES notation for 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The canonical SMILES for 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride is CC(F)(F)C(F)(F)OC(F)(F)C1(F)OC(C(=O)F)(C(F)(F)F)OC1(F)F.
What is the InChIKey of 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The InChIKey is OBIKGKSWYYDAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13O4/c1-3(11,12)7(17,18)26-9(21,22)5(13)8(19,20)25-4(24-5,2(10)23)6(14,15)16/h1H3.
What are the key properties of 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride has a molecular weight of 422.09 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride is sourced from PubChem (CID 59297117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).