1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene

C16H25F3O — CID 15369418

IUPAC1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C)(OCC(F)(F)F)C(C(C)(C)C)=C1
InChIInChI=1S/C16H25F3O/c1-13(2,3)11-8-12(14(4,5)6)15(7,9-11)20-10-16(17,18)19/h8-9H,10H2,1-7H3
InChIKeyXZMVYZRJRQHQDR-UHFFFAOYSA-N
MW290.37 g/mol
LogP5.28
Rot. Bonds2

About 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene

1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene (PubChem CID 15369418) has the molecular formula C16H25F3O and a molecular weight of 290.37 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene
PubChem CID15369418
Molecular FormulaC16H25F3O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C)(OCC(F)(F)F)C(C(C)(C)C)=C1
InChIInChI=1S/C16H25F3O/c1-13(2,3)11-8-12(14(4,5)6)15(7,9-11)20-10-16(17,18)19/h8-9H,10H2,1-7H3
InChIKeyXZMVYZRJRQHQDR-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene?
The IUPAC name of 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene (CID 15369418) is 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene.
What is the SMILES notation for 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene?
The canonical SMILES for 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene is CC(C)(C)C1=CC(C)(OCC(F)(F)F)C(C(C)(C)C)=C1.
What is the InChIKey of 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene?
The InChIKey is XZMVYZRJRQHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O/c1-13(2,3)11-8-12(14(4,5)6)15(7,9-11)20-10-16(17,18)19/h8-9H,10H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene?
1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene has a molecular weight of 290.37 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene is sourced from PubChem (CID 15369418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).