1-adamantylmethyl 4-(trifluoromethyl)benzoate

C19H21F3O2 — CID 585228

IUPAC1-adamantylmethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O2/c20-19(21,22)16-3-1-15(2-4-16)17(23)24-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyXAGSTCZTWBFTRI-UHFFFAOYSA-N
MW338.37 g/mol
LogP5.08
Rot. Bonds3

About 1-adamantylmethyl 4-(trifluoromethyl)benzoate

1-adamantylmethyl 4-(trifluoromethyl)benzoate (PubChem CID 585228) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(trifluoromethyl)benzoate
PubChem CID585228
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-adamantylmethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O2/c20-19(21,22)16-3-1-15(2-4-16)17(23)24-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyXAGSTCZTWBFTRI-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
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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)
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CID 3261939

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 1-adamantylmethyl 4-(trifluoromethyl)benzoate (CID 585228) is 1-adamantylmethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 1-adamantylmethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 1-adamantylmethyl 4-(trifluoromethyl)benzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-adamantylmethyl 4-(trifluoromethyl)benzoate?
The InChIKey is XAGSTCZTWBFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2/c20-19(21,22)16-3-1-15(2-4-16)17(23)24-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2.
What are the key properties of 1-adamantylmethyl 4-(trifluoromethyl)benzoate?
1-adamantylmethyl 4-(trifluoromethyl)benzoate has a molecular weight of 338.37 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 585228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).