ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate

C16H24F6O4 — CID 138973600

IUPACditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(F)F)C(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F6O4/c1-13(2,3)25-11(23)9(7-15(17,18)19)10(8-16(20,21)22)12(24)26-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDDENKOLWNNVYPH-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.81
Rot. Bonds5

About ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate

ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate (PubChem CID 138973600) has the molecular formula C16H24F6O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate
PubChem CID138973600
Molecular FormulaC16H24F6O4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Nameditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(F)F)C(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F6O4/c1-13(2,3)25-11(23)9(7-15(17,18)19)10(8-16(20,21)22)12(24)26-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDDENKOLWNNVYPH-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate?
The IUPAC name of ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate (CID 138973600) is ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate.
What is the SMILES notation for ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate?
The canonical SMILES for ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate is CC(C)(C)OC(=O)C(CC(F)(F)F)C(CC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate?
The InChIKey is DDENKOLWNNVYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O4/c1-13(2,3)25-11(23)9(7-15(17,18)19)10(8-16(20,21)22)12(24)26-14(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate?
ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate has a molecular weight of 394.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,3-bis(2,2,2-trifluoroethyl)butanedioate is sourced from PubChem (CID 138973600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).