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

C20H23F3O2 — CID 585354

IUPAC2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-4-2-1-3-16(17)18(24)25-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2
InChIKeyZQANPYWLMPXMMA-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.47
Rot. Bonds4

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

2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate (PubChem CID 585354) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate
PubChem CID585354
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-4-2-1-3-16(17)18(24)25-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2
InChIKeyZQANPYWLMPXMMA-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

Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
1,2-Benzenedicarboxylic acid, 1,2-bis(3,3,5-trimethylcyclohexyl) ester
CID 98024
1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Benzoic acid, 2-(trifluoromethyl)-, ethyl ester
CID 521815
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate
CID 155568976
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
Methyl 2-benzhydrylbenzoate
CID 244350
Phthalic acid tetrahydroabietyl alcohol diester
CID 118984403
[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
CID 46904833
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate (CID 585354) is 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate?
The InChIKey is ZQANPYWLMPXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c21-20(22,23)17-4-2-1-3-16(17)18(24)25-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2.
What are the key properties of 2-(1-adamantyl)ethyl 2-(trifluoromethyl)benzoate?
2-(1-adamantyl)ethyl 2-(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 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 585354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).