(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C23H31F5O2 — CID 58205694

IUPAC(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2(C(F)(F)F)C3CC(C(C)C3C)C2(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31F5O2/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)30-19(29)21(23(26,27)28)17-10-18(22(21,24)25)12(3)11(17)2/h11-18H,4-10H2,1-3H3
InChIKeyZSIFZWDAXCZQDD-UHFFFAOYSA-N
MW434.49 g/mol
LogP6.24
Rot. Bonds3

About (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58205694) has the molecular formula C23H31F5O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58205694
Molecular FormulaC23H31F5O2
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2(C(F)(F)F)C3CC(C(C)C3C)C2(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31F5O2/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)30-19(29)21(23(26,27)28)17-10-18(22(21,24)25)12(3)11(17)2/h11-18H,4-10H2,1-3H3
InChIKeyZSIFZWDAXCZQDD-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(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
(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
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-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
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23405560
(2-Methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
CID 23542947

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58205694) is (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2(C(F)(F)F)C3CC(C(C)C3C)C2(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZSIFZWDAXCZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5O2/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)30-19(29)21(23(26,27)28)17-10-18(22(21,24)25)12(3)11(17)2/h11-18H,4-10H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58205694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).