tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate

C16H24F4O2 — CID 20823633

IUPACtert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC(C)(C)C)C1C(F)(F)C(C)(F)F
InChIInChI=1S/C16H24F4O2/c1-8-10-6-9(12(8)16(19,20)15(5,17)18)7-11(10)13(21)22-14(2,3)4/h8-12H,6-7H2,1-5H3
InChIKeyUWZVQLYDLJUHKR-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20823633) has the molecular formula C16H24F4O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20823633
Molecular FormulaC16H24F4O2
Molecular Weight324.36 g/mol
Exact Mass324.17
IUPAC Nametert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC(C)(C)C)C1C(F)(F)C(C)(F)F
InChIInChI=1S/C16H24F4O2/c1-8-10-6-9(12(8)16(19,20)15(5,17)18)7-11(10)13(21)22-14(2,3)4/h8-12H,6-7H2,1-5H3
InChIKeyUWZVQLYDLJUHKR-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20823633) is tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC(C)(C)C)C1C(F)(F)C(C)(F)F.
What is the InChIKey of tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UWZVQLYDLJUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O2/c1-8-10-6-9(12(8)16(19,20)15(5,17)18)7-11(10)13(21)22-14(2,3)4/h8-12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20823633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).