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

C16H26F4O4 — CID 138972795

IUPACditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)F)C(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F4O4/c1-15(2,3)23-13(21)9(7-11(17)18)10(8-12(19)20)14(22)24-16(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyIJPRWUWRPMMTEY-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.21
Rot. Bonds7

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

ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate (PubChem CID 138972795) has the molecular formula C16H26F4O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate
PubChem CID138972795
Molecular FormulaC16H26F4O4
Molecular Weight358.37 g/mol
Exact Mass358.18
IUPAC Nameditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)F)C(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F4O4/c1-15(2,3)23-13(21)9(7-11(17)18)10(8-12(19)20)14(22)24-16(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyIJPRWUWRPMMTEY-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.21
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-difluoroethyl)butanedioate?
The IUPAC name of ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate (CID 138972795) is ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate.
What is the SMILES notation for ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate?
The canonical SMILES for ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate is CC(C)(C)OC(=O)C(CC(F)F)C(CC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate?
The InChIKey is IJPRWUWRPMMTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O4/c1-15(2,3)23-13(21)9(7-11(17)18)10(8-12(19)20)14(22)24-16(4,5)6/h9-12H,7-8H2,1-6H3.
What are the key properties of ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate?
ditert-butyl 2,3-bis(2,2-difluoroethyl)butanedioate has a molecular weight of 358.37 g/mol, XLogP of 4.21, 7 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-difluoroethyl)butanedioate is sourced from PubChem (CID 138972795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).