1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C13H19F3O2 — CID 58079060

IUPAC1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C13H19F3O2/c1-6-7(2)10-4-9(6)5-11(10)12(17)18-8(3)13(14,15)16/h6-11H,4-5H2,1-3H3
InChIKeyJZQNKGNGDOQLIV-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.41
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58079060) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58079060
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C13H19F3O2/c1-6-7(2)10-4-9(6)5-11(10)12(17)18-8(3)13(14,15)16/h6-11H,4-5H2,1-3H3
InChIKeyJZQNKGNGDOQLIV-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58079060) is 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JZQNKGNGDOQLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-6-7(2)10-4-9(6)5-11(10)12(17)18-8(3)13(14,15)16/h6-11H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58079060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).