1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate

C14H19F3O3 — CID 126538020

IUPAC1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1CC2CC1C(O)(C(F)(F)F)C2
InChIInChI=1S/C14H19F3O3/c1-7(2)12(18)20-8(3)10-4-9-5-11(10)13(19,6-9)14(15,16)17/h8-11,19H,1,4-6H2,2-3H3
InChIKeyKTJUHHCYZPJDDJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.83
Rot. Bonds3

About 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate

1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (PubChem CID 126538020) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
PubChem CID126538020
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1CC2CC1C(O)(C(F)(F)F)C2
InChIInChI=1S/C14H19F3O3/c1-7(2)12(18)20-8(3)10-4-9-5-11(10)13(19,6-9)14(15,16)17/h8-11,19H,1,4-6H2,2-3H3
InChIKeyKTJUHHCYZPJDDJ-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.83
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-(2-hydroxy-4-prop-1-en-2-ylcyclohexyl)ethyl 2-methylprop-2-enoate
CID 123181333
1-(5-methyl-3-tricyclo[5.2.1.02,6]decanyl)ethyl 2-methylprop-2-enoate
CID 89057270
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
CID 155346681
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[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
2-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 70671066
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (CID 126538020) is 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C1CC2CC1C(O)(C(F)(F)F)C2.
What is the InChIKey of 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is KTJUHHCYZPJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-7(2)12(18)20-8(3)10-4-9-5-11(10)13(19,6-9)14(15,16)17/h8-11,19H,1,4-6H2,2-3H3.
What are the key properties of 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 292.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 126538020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).