[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

C19H24F6O3 — CID 118101278

IUPAC[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC(C)CC3CC(C1)C3C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6O3/c1-9(2)14(26)28-15(17(27,18(20,21)22)19(23,24)25)16-6-10(3)4-11-5-12(7-16)13(11)8-16/h10-13,15,27H,1,4-8H2,2-3H3
InChIKeyNSXZYLBAPZLAPD-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.79
Rot. Bonds4

About [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (PubChem CID 118101278) has the molecular formula C19H24F6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
PubChem CID118101278
Molecular FormulaC19H24F6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC(C)CC3CC(C1)C3C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6O3/c1-9(2)14(26)28-15(17(27,18(20,21)22)19(23,24)25)16-6-10(3)4-11-5-12(7-16)13(11)8-16/h10-13,15,27H,1,4-8H2,2-3H3
InChIKeyNSXZYLBAPZLAPD-UHFFFAOYSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 126536532
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
1-(5-methyl-3-tricyclo[5.2.1.02,6]decanyl)ethyl 2-methylprop-2-enoate
CID 89057270
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
[2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate
CID 129118866
5-methyltricyclo[5.2.1.03,9]decan-7-ol
CID 89023602
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 126538020

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (CID 118101278) is [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C12CC(C)CC3CC(C1)C3C2)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is NSXZYLBAPZLAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O3/c1-9(2)14(26)28-15(17(27,18(20,21)22)19(23,24)25)16-6-10(3)4-11-5-12(7-16)13(11)8-16/h10-13,15,27H,1,4-8H2,2-3H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 414.39 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118101278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).