butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate

C14H19F7N2O4 — CID 91737575

IUPACbutyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7N2O4/c1-4-5-6-27-10(25)8-22(2)9(24)7-23(3)11(26)12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3
InChIKeyDGEFKGRKDOJVSM-UHFFFAOYSA-N
MW412.30 g/mol
LogP2.08
Rot. Bonds9

About butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate

butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91737575) has the molecular formula C14H19F7N2O4 and a molecular weight of 412.30 g/mol. Its IUPAC name is butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91737575
Molecular FormulaC14H19F7N2O4
Molecular Weight412.30 g/mol
Exact Mass412.12
IUPAC Namebutyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7N2O4/c1-4-5-6-27-10(25)8-22(2)9(24)7-23(3)11(26)12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3
InChIKeyDGEFKGRKDOJVSM-UHFFFAOYSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate (CID 91737575) is butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate is CCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is DGEFKGRKDOJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7N2O4/c1-4-5-6-27-10(25)8-22(2)9(24)7-23(3)11(26)12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3.
What are the key properties of butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 412.30 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91737575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).