2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C24H33F5O2 — CID 58205856

IUPAC2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(F)(F)C2(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C24H33F5O2/c1-12-13(2)18-8-17(12)22(23(18,25)26,24(27,28)29)19(30)31-20(3,4)21-9-14-5-15(10-21)7-16(6-14)11-21/h12-18H,5-11H2,1-4H3
InChIKeySTNOBRJPVTVVNF-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.63
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58205856) has the molecular formula C24H33F5O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58205856
Molecular FormulaC24H33F5O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(F)(F)C2(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C24H33F5O2/c1-12-13(2)18-8-17(12)22(23(18,25)26,24(27,28)29)19(30)31-20(3,4)21-9-14-5-15(10-21)7-16(6-14)11-21/h12-18H,5-11H2,1-4H3
InChIKeySTNOBRJPVTVVNF-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58205856) is 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(C)C2CC1C(F)(F)C2(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is STNOBRJPVTVVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O2/c1-12-13(2)18-8-17(12)22(23(18,25)26,24(27,28)29)19(30)31-20(3,4)21-9-14-5-15(10-21)7-16(6-14)11-21/h12-18H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-(1-adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 6.63, 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 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58205856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).