[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C17H22F6O4 — CID 89359573

IUPAC[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC(OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H22F6O4/c1-8(2)14(24)27-13-6-10-4-11(13)12(5-10)26-9(3)7-15(25,16(18,19)20)17(21,22)23/h9-13,25H,1,4-7H2,2-3H3
InChIKeyDFQOKELJTMEVJZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.92
Rot. Bonds6

About [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 89359573) has the molecular formula C17H22F6O4 and a molecular weight of 404.35 g/mol. Its IUPAC name is [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID89359573
Molecular FormulaC17H22F6O4
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Name[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC(OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H22F6O4/c1-8(2)14(24)27-13-6-10-4-11(13)12(5-10)26-9(3)7-15(25,16(18,19)20)17(21,22)23/h9-13,25H,1,4-7H2,2-3H3
InChIKeyDFQOKELJTMEVJZ-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;4-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;5-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;tris(methyl 2-methylprop-2-enoate)
CID 160779860
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140590505
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
CID 58695475
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 163860491
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 157252654
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123

Frequently Asked Questions

What is the IUPAC name of [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 89359573) is [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC(OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is DFQOKELJTMEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O4/c1-8(2)14(24)27-13-6-10-4-11(13)12(5-10)26-9(3)7-15(25,16(18,19)20)17(21,22)23/h9-13,25H,1,4-7H2,2-3H3.
What are the key properties of [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 404.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89359573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).