2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

C18H19F3O3 — CID 166607013

IUPAC2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC2CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C18H19F3O3/c19-18(20,21)11-24-16(23)14-8-13-9-17(14,10-13)15(22)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyPUQHNNJRYBPJDX-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.71
Rot. Bonds6

About 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166607013) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166607013
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC2CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C18H19F3O3/c19-18(20,21)11-24-16(23)14-8-13-9-17(14,10-13)15(22)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyPUQHNNJRYBPJDX-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980529
2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101247934
ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate
CID 10158485
ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate
CID 10269914
ethyl 7-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
CID 10299356
ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
CID 22977924
3a-[(2,6-Difluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392384
3a-[(2-Fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392389
3a-[(3-Fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392405
3a-[(4-Fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392419

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (CID 166607013) is 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is O=C(OCC(F)(F)F)C1CC2CC1(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is PUQHNNJRYBPJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3/c19-18(20,21)11-24-16(23)14-8-13-9-17(14,10-13)15(22)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166607013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).