2-adamantyl 4-(trifluoromethyl)benzoate

C18H19F3O2 — CID 584373

IUPAC2-adamantyl 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)15-3-1-12(2-4-15)17(22)23-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKeyHPGOOYRZDKLOQG-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.69
Rot. Bonds2

About 2-adamantyl 4-(trifluoromethyl)benzoate

2-adamantyl 4-(trifluoromethyl)benzoate (PubChem CID 584373) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-adamantyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-adamantyl 4-(trifluoromethyl)benzoate
PubChem CID584373
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-adamantyl 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)15-3-1-12(2-4-15)17(22)23-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKeyHPGOOYRZDKLOQG-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-adamantyl 4-(trifluoromethyl)benzoate (CID 584373) is 2-adamantyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-adamantyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-adamantyl 4-(trifluoromethyl)benzoate is O=C(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-adamantyl 4-(trifluoromethyl)benzoate?
The InChIKey is HPGOOYRZDKLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O2/c19-18(20,21)15-3-1-12(2-4-15)17(22)23-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2.
What are the key properties of 2-adamantyl 4-(trifluoromethyl)benzoate?
2-adamantyl 4-(trifluoromethyl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 584373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).