[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate

C17H24F6O3 — CID 58193677

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)CC1CC2CC1C(C)C2C
InChIInChI=1S/C17H24F6O3/c1-8(7-15(25,16(18,19)20)17(21,22)23)26-14(24)6-12-4-11-5-13(12)10(3)9(11)2/h8-13,25H,4-7H2,1-3H3
InChIKeyFRVYURZLDZIDJK-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.48
Rot. Bonds5

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 58193677) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID58193677
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)CC1CC2CC1C(C)C2C
InChIInChI=1S/C17H24F6O3/c1-8(7-15(25,16(18,19)20)17(21,22)23)26-14(24)6-12-4-11-5-13(12)10(3)9(11)2/h8-13,25H,4-7H2,1-3H3
InChIKeyFRVYURZLDZIDJK-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656
Tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20823633
2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826486
[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826516

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate (CID 58193677) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)CC1CC2CC1C(C)C2C.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is FRVYURZLDZIDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-8(7-15(25,16(18,19)20)17(21,22)23)26-14(24)6-12-4-11-5-13(12)10(3)9(11)2/h8-13,25H,4-7H2,1-3H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 390.36 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 58193677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).