[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate

C15H21F5O5 — CID 118261279

IUPAC[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCOC(=O)C(OCCC(C)(F)F)(OC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H21F5O5/c1-13(16,17)8-9-24-14(12(22)23-2,15(18,19)20)25-11(21)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyZSPHJHBMIFHYJT-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.60
Rot. Bonds7

About [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate

[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 118261279) has the molecular formula C15H21F5O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID118261279
Molecular FormulaC15H21F5O5
Molecular Weight376.32 g/mol
Exact Mass376.13
IUPAC Name[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCOC(=O)C(OCCC(C)(F)F)(OC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H21F5O5/c1-13(16,17)8-9-24-14(12(22)23-2,15(18,19)20)25-11(21)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyZSPHJHBMIFHYJT-UHFFFAOYSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 161195871
trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175188635
tert-butyl cyclododecanecarboxylate
CID 154013086
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
CID 89208476
[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
CID 129190167
ethane;methyl cyclohexanecarboxylate
CID 90871014
ethane;1,1,3,3,3-pentafluoroprop-1-en-2-yl cyclohexanecarboxylate
CID 91327981
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614641

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate (CID 118261279) is [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate is COC(=O)C(OCCC(C)(F)F)(OC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is ZSPHJHBMIFHYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O5/c1-13(16,17)8-9-24-14(12(22)23-2,15(18,19)20)25-11(21)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3.
What are the key properties of [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate?
[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 376.32 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 118261279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).