bis(2,2-difluoroethyl) 2-(methylamino)butanedioate

C9H13F4NO4 — CID 89141519

IUPACbis(2,2-difluoroethyl) 2-(methylamino)butanedioate
SMILESCNC(CC(=O)OCC(F)F)C(=O)OCC(F)F
InChIInChI=1S/C9H13F4NO4/c1-14-5(9(16)18-4-7(12)13)2-8(15)17-3-6(10)11/h5-7,14H,2-4H2,1H3
InChIKeyUJVAECUFLLCMCX-UHFFFAOYSA-N
MW275.20 g/mol
LogP0.58
Rot. Bonds8

About bis(2,2-difluoroethyl) 2-(methylamino)butanedioate

bis(2,2-difluoroethyl) 2-(methylamino)butanedioate (PubChem CID 89141519) has the molecular formula C9H13F4NO4 and a molecular weight of 275.20 g/mol. Its IUPAC name is bis(2,2-difluoroethyl) 2-(methylamino)butanedioate.

Molecular Properties

Compound Namebis(2,2-difluoroethyl) 2-(methylamino)butanedioate
PubChem CID89141519
Molecular FormulaC9H13F4NO4
Molecular Weight275.20 g/mol
Exact Mass275.08
IUPAC Namebis(2,2-difluoroethyl) 2-(methylamino)butanedioate
SMILESCNC(CC(=O)OCC(F)F)C(=O)OCC(F)F
InChIInChI=1S/C9H13F4NO4/c1-14-5(9(16)18-4-7(12)13)2-8(15)17-3-6(10)11/h5-7,14H,2-4H2,1H3
InChIKeyUJVAECUFLLCMCX-UHFFFAOYSA-N
XLogP0.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
CID 71408425
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
1,4-Dimethyl 2-(methylamino)butanedioate
CID 14673371
Aspartic acid, dimethyl ester, L-
CID 285001
L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
Methyl [(4s)-2,2-bis(trifluoromethyl)-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 14889131
Isopropyl [(4s)-2,2-bis(trifluoromethyl)-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 129705657
dimethyl (2R)-2-(methylamino)butanedioate
CID 102156358
Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester, L-
CID 527825
Dipropyl N-(heptafluorobutyryl)aspartate
CID 541132

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoroethyl) 2-(methylamino)butanedioate?
The IUPAC name of bis(2,2-difluoroethyl) 2-(methylamino)butanedioate (CID 89141519) is bis(2,2-difluoroethyl) 2-(methylamino)butanedioate.
What is the SMILES notation for bis(2,2-difluoroethyl) 2-(methylamino)butanedioate?
The canonical SMILES for bis(2,2-difluoroethyl) 2-(methylamino)butanedioate is CNC(CC(=O)OCC(F)F)C(=O)OCC(F)F.
What is the InChIKey of bis(2,2-difluoroethyl) 2-(methylamino)butanedioate?
The InChIKey is UJVAECUFLLCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO4/c1-14-5(9(16)18-4-7(12)13)2-8(15)17-3-6(10)11/h5-7,14H,2-4H2,1H3.
What are the key properties of bis(2,2-difluoroethyl) 2-(methylamino)butanedioate?
bis(2,2-difluoroethyl) 2-(methylamino)butanedioate has a molecular weight of 275.20 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoroethyl) 2-(methylamino)butanedioate is sourced from PubChem (CID 89141519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).