methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate

C7H6F7NO3 — CID 4197155

IUPACmethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO3/c1-18-3(16)2-15-4(17)5(8,9)6(10,11)7(12,13)14/h2H2,1H3,(H,15,17)
InChIKeyIPSZMIRIAURPSU-UHFFFAOYSA-N
MW285.12 g/mol
LogP1.11
Rot. Bonds4

About methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate

methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (PubChem CID 4197155) has the molecular formula C7H6F7NO3 and a molecular weight of 285.12 g/mol. Its IUPAC name is methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
PubChem CID4197155
Molecular FormulaC7H6F7NO3
Molecular Weight285.12 g/mol
Exact Mass285.02
IUPAC Namemethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO3/c1-18-3(16)2-15-4(17)5(8,9)6(10,11)7(12,13)14/h2H2,1H3,(H,15,17)
InChIKeyIPSZMIRIAURPSU-UHFFFAOYSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The IUPAC name of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (CID 4197155) is methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.
What is the SMILES notation for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The canonical SMILES for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate is COC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The InChIKey is IPSZMIRIAURPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NO3/c1-18-3(16)2-15-4(17)5(8,9)6(10,11)7(12,13)14/h2H2,1H3,(H,15,17).
What are the key properties of methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate has a molecular weight of 285.12 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate is sourced from PubChem (CID 4197155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).