oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate

C9H13F3O3 — CID 90142707

IUPACoxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-8(2,9(10,11)12)7(13)15-6-4-3-5-14-6/h6H,3-5H2,1-2H3
InChIKeyYGMZCGMHRALUDA-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.25
Rot. Bonds2

About oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate

oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 90142707) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameoxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID90142707
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameoxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-8(2,9(10,11)12)7(13)15-6-4-3-5-14-6/h6H,3-5H2,1-2H3
InChIKeyYGMZCGMHRALUDA-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxolan-2-yl 2-methyl-2-(methylamino)pentanoate
CID 170233945
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602439
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
CID 90834463
2-methylpropyl oxolan-2-yl carbonate
CID 118596444
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
oxolan-2-yl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614228
methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate
CID 156747447
oxan-2-yl butanoate
CID 14932559

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 90142707) is oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OC1CCCO1)C(F)(F)F.
What is the InChIKey of oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is YGMZCGMHRALUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-8(2,9(10,11)12)7(13)15-6-4-3-5-14-6/h6H,3-5H2,1-2H3.
What are the key properties of oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 226.19 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 90142707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).