2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C18H25F3O2 — CID 20826550

IUPAC2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O2/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11/h9-15H,3-8H2,1-2H3
InChIKeyDUZGHKTUBPZWSN-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.58
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826550) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826550
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O2/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11/h9-15H,3-8H2,1-2H3
InChIKeyDUZGHKTUBPZWSN-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826550) is 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DUZGHKTUBPZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11/h9-15H,3-8H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).