2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H31F3O2 — CID 20826467

IUPAC2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(OC(=O)C1(C(F)(F)F)CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31F3O2/c1-19(2,20-9-14-5-15(10-20)7-16(6-14)11-20)27-18(26)21(22(23,24)25)12-13-3-4-17(21)8-13/h13-17H,3-12H2,1-2H3
InChIKeyJMFOVODCAKTCGI-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.89
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826467) has the molecular formula C22H31F3O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826467
Molecular FormulaC22H31F3O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(OC(=O)C1(C(F)(F)F)CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31F3O2/c1-19(2,20-9-14-5-15(10-20)7-16(6-14)11-20)27-18(26)21(22(23,24)25)12-13-3-4-17(21)8-13/h13-17H,3-12H2,1-2H3
InChIKeyJMFOVODCAKTCGI-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
(3,5-Dihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020827
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
(3,5,7-Trihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063628
[3,5-Dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063633
(3-Cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063634
(3-Hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063637

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826467) is 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(OC(=O)C1(C(F)(F)F)CC2CCC1C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JMFOVODCAKTCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O2/c1-19(2,20-9-14-5-15(10-20)7-16(6-14)11-20)27-18(26)21(22(23,24)25)12-13-3-4-17(21)8-13/h13-17H,3-12H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).