2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate

C20H23F3O2 — CID 584873

IUPAC2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-2-16(9-17)18(24)25-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2
InChIKeyHNBYLXBUPCSRMI-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.47
Rot. Bonds4

About 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate

2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate (PubChem CID 584873) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate
PubChem CID584873
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-2-16(9-17)18(24)25-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2
InChIKeyHNBYLXBUPCSRMI-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118320
Benzoic acid, 3-(trifluoromethyl)-, ethyl ester
CID 144790
[2-(1-Adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 3261939
3-Trifluoromethylbenzoic anhydride
CID 599431
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[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
CID 46904833
Ethyl 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)benzoate
CID 44143998
(4-Formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 52944880
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,4-dicarboxylate
CID 137635636
[3-(Benzoyloxymethyl)-2-fluorophenyl]methyl benzoate
CID 2805759
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate (CID 584873) is 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate?
The InChIKey is HNBYLXBUPCSRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-2-16(9-17)18(24)25-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2.
What are the key properties of 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate?
2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate has a molecular weight of 352.40 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 584873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).