[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate

C12H15F5O4 — CID 70948304

IUPAC[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
SMILESO=C(OC1COC(O)(C(F)(F)F)C1(F)F)C1CCCCC1
InChIInChI=1S/C12H15F5O4/c13-10(14)8(6-20-11(10,19)12(15,16)17)21-9(18)7-4-2-1-3-5-7/h7-8,19H,1-6H2
InChIKeyISVCARDZTKDDNO-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.39
Rot. Bonds2

About [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate

[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate (PubChem CID 70948304) has the molecular formula C12H15F5O4 and a molecular weight of 318.24 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
PubChem CID70948304
Molecular FormulaC12H15F5O4
Molecular Weight318.24 g/mol
Exact Mass318.09
IUPAC Name[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
SMILESO=C(OC1COC(O)(C(F)(F)F)C1(F)F)C1CCCCC1
InChIInChI=1S/C12H15F5O4/c13-10(14)8(6-20-11(10,19)12(15,16)17)21-9(18)7-4-2-1-3-5-7/h7-8,19H,1-6H2
InChIKeyISVCARDZTKDDNO-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate
CID 57676527
[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,3,3,4,4-octafluorobutyl)-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate
CID 57676571
[4,4-Difluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate
CID 57676820
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl cyclohexanecarboxylate
CID 57983909
[5,5-Difluoro-6-hydroxy-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl cyclohexanecarboxylate
CID 57983915
[1-Fluoro-4-(1,2,2,2-tetrafluoro-1-hydroxyethoxy)butan-2-yl] cyclohexanecarboxylate
CID 57983916
[4,4-Difluoro-3,5-dihydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl cyclohexanecarboxylate
CID 57983929
[1,3,3-Trifluoro-4-(1,2,2,2-tetrafluoro-1-hydroxyethoxy)butan-2-yl] cyclohexanecarboxylate
CID 57983936
[4,4-Difluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983939
[4,4-Difluoro-5-hydroxy-3,5-bis(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983943
[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983959
[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983981

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate?
The IUPAC name of [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate (CID 70948304) is [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate is O=C(OC1COC(O)(C(F)(F)F)C1(F)F)C1CCCCC1.
What is the InChIKey of [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate?
The InChIKey is ISVCARDZTKDDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O4/c13-10(14)8(6-20-11(10,19)12(15,16)17)21-9(18)7-4-2-1-3-5-7/h7-8,19H,1-6H2.
What are the key properties of [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate?
[4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate has a molecular weight of 318.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 70948304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).