[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate

C16H22F6O3 — CID 162591288

IUPAC[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O3/c1-3-8(4-2)13(23)25-12-7-9-5-10(12)6-11(9)14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3
InChIKeyPFDQEEQKYRPYHN-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.24
Rot. Bonds5

About [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate

[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate (PubChem CID 162591288) has the molecular formula C16H22F6O3 and a molecular weight of 376.34 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
PubChem CID162591288
Molecular FormulaC16H22F6O3
Molecular Weight376.34 g/mol
Exact Mass376.15
IUPAC Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O3/c1-3-8(4-2)13(23)25-12-7-9-5-10(12)6-11(9)14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3
InChIKeyPFDQEEQKYRPYHN-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate with MolForge

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Related Compounds

[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826516
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826538
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 21041939
[5,6-Bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063641
[2-[(4,5-Dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21301996
[5-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 23545329
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597959
[5-[2-(Difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57568929
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57592009
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57605493
4-[[5-(2,2-Dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]methoxy]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 57628993
[5,5-Difluoro-4-hydroxy-6,9,10-trimethyl-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undecan-6-yl] acetate
CID 57676673

Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate (CID 162591288) is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate is CCC(CC)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate?
The InChIKey is PFDQEEQKYRPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O3/c1-3-8(4-2)13(23)25-12-7-9-5-10(12)6-11(9)14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate?
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate has a molecular weight of 376.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate is sourced from PubChem (CID 162591288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).