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

C18H27F3 — CID 20826535

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(CC1CC3CCC1C3)(C(F)(F)F)C2
InChIInChI=1S/C18H27F3/c1-10-11(2)16-7-14(10)8-17(16,18(19,20)21)9-15-6-12-3-4-13(15)5-12/h10-16H,3-9H2,1-2H3
InChIKeyBCCZBJUFSITYDD-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.67
Rot. Bonds2

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

2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane (PubChem CID 20826535) has the molecular formula C18H27F3 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane
PubChem CID20826535
Molecular FormulaC18H27F3
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(CC1CC3CCC1C3)(C(F)(F)F)C2
InChIInChI=1S/C18H27F3/c1-10-11(2)16-7-14(10)8-17(16,18(19,20)21)9-15-6-12-3-4-13(15)5-12/h10-16H,3-9H2,1-2H3
InChIKeyBCCZBJUFSITYDD-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane (CID 20826535) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane is CC1C2CC(C1C)C(CC1CC3CCC1C3)(C(F)(F)F)C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane?
The InChIKey is BCCZBJUFSITYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3/c1-10-11(2)16-7-14(10)8-17(16,18(19,20)21)9-15-6-12-3-4-13(15)5-12/h10-16H,3-9H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane?
2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane has a molecular weight of 300.41 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 20826535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).