2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate

C20H23F3O2 — CID 585338

IUPAC2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-16(2-4-17)18(24)25-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2
InChIKeyIKRWUISKJZOKQJ-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.47
Rot. Bonds4

About 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate

2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate (PubChem CID 585338) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate
PubChem CID585338
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-16(2-4-17)18(24)25-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2
InChIKeyIKRWUISKJZOKQJ-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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Ethyl 4-tert-butylbenzoate
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1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
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Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999
1,4-Benzenedicarboxylic acid, bis(phenylmethyl) ester
CID 88280
4-Trifluoromethylbenzoic anhydride
CID 2760733
4-tert-Butylbenzoic anhydride
CID 14962255
4,4'-Dimethylenebis(ethyl benzoate)
CID 853458
[2-(1-Adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 3261939

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate (CID 585338) is 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-adamantyl)ethyl 4-(trifluoromethyl)benzoate?
The InChIKey is IKRWUISKJZOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c21-20(22,23)17-3-1-16(2-4-17)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 4-(trifluoromethyl)benzoate?
2-(1-adamantyl)ethyl 4-(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 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 585338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).