[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate

C21H31F3O2 — CID 71205184

IUPAC[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)17(25)26-20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3
InChIKeyRQKJGDKNHRUSDQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP6.04
Rot. Bonds3

About [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate

[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate (PubChem CID 71205184) has the molecular formula C21H31F3O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate
PubChem CID71205184
Molecular FormulaC21H31F3O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)17(25)26-20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3
InChIKeyRQKJGDKNHRUSDQ-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate?
The IUPAC name of [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate (CID 71205184) is [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate.
What is the SMILES notation for [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate?
The canonical SMILES for [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate is CC(C)(C(=O)OC1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate?
The InChIKey is RQKJGDKNHRUSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)17(25)26-20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3.
What are the key properties of [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate?
[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate has a molecular weight of 372.47 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate is sourced from PubChem (CID 71205184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).