tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C13H19F3O2 — CID 20826553

IUPACtert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C13H19F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3
InChIKeyAONZEMCZYMUXEW-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826553) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826553
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C13H19F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3
InChIKeyAONZEMCZYMUXEW-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826553) is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AONZEMCZYMUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).