3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane

C17H29F3 — CID 123990143

IUPAC3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane
SMILESCC(C)C1C2CC(CCC(F)(F)F)C(C2)C1C(C)(C)C
InChIInChI=1S/C17H29F3/c1-10(2)14-12-8-11(6-7-17(18,19)20)13(9-12)15(14)16(3,4)5/h10-15H,6-9H2,1-5H3
InChIKeyXERAEEFAMYJYOI-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.92
Rot. Bonds3

About 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane

3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane (PubChem CID 123990143) has the molecular formula C17H29F3 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane
PubChem CID123990143
Molecular FormulaC17H29F3
Molecular Weight290.41 g/mol
Exact Mass290.22
IUPAC Name3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane
SMILESCC(C)C1C2CC(CCC(F)(F)F)C(C2)C1C(C)(C)C
InChIInChI=1S/C17H29F3/c1-10(2)14-12-8-11(6-7-17(18,19)20)13(9-12)15(14)16(3,4)5/h10-15H,6-9H2,1-5H3
InChIKeyXERAEEFAMYJYOI-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane (CID 123990143) is 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane is CC(C)C1C2CC(CCC(F)(F)F)C(C2)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane?
The InChIKey is XERAEEFAMYJYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3/c1-10(2)14-12-8-11(6-7-17(18,19)20)13(9-12)15(14)16(3,4)5/h10-15H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane?
3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane has a molecular weight of 290.41 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-propan-2-yl-5-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 123990143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).