2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C12H13F8NO4 — CID 91748428

IUPAC2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCC(C)C(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F8NO4/c1-3-6(2)8(23)21(4-7(22)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h6H,3-5H2,1-2H3
InChIKeyZACCSENJPPFEDH-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.69
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91748428) has the molecular formula C12H13F8NO4 and a molecular weight of 387.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91748428
Molecular FormulaC12H13F8NO4
Molecular Weight387.22 g/mol
Exact Mass387.07
IUPAC Name2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCC(C)C(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F8NO4/c1-3-6(2)8(23)21(4-7(22)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h6H,3-5H2,1-2H3
InChIKeyZACCSENJPPFEDH-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Sarcosine, n-heptafluorobutyryl-, isobutyl ester
CID 13743419
Sarcosine, n-pentafluoropropionyl-, isohexyl ester
CID 91730486
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-heptafluorobutyryl-, isohexyl ester
CID 91737550
Sarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737613
Sarcosine, n-heptafluorobutyryl-, ethyl ester
CID 91737617
Sarcosine, n-heptafluorobutyryl-, butyl ester
CID 91737646
hexanoyl glycine, PFP-TFE
CID 91748431
isovaleryl glycine, PFP-TFE
CID 91748432
Dimethyloxallylglycine, N-heptafluorobutyryl-
CID 91694252
Sarcosylsarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730554

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91748428) is 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCC(C)C(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is ZACCSENJPPFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F8NO4/c1-3-6(2)8(23)21(4-7(22)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h6H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 387.22 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2-methylbutanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91748428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).