propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate

C11H14F7NO3 — CID 624678

IUPACpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate
SMILESCCCOC(=O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-2-6-22-7(20)4-3-5-19-8(21)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3,(H,19,21)
InChIKeyINLSZPQHKHIZOD-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.67
Rot. Bonds8

About propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate

propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate (PubChem CID 624678) has the molecular formula C11H14F7NO3 and a molecular weight of 341.22 g/mol. Its IUPAC name is propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate.

Molecular Properties

Compound Namepropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate
PubChem CID624678
Molecular FormulaC11H14F7NO3
Molecular Weight341.22 g/mol
Exact Mass341.09
IUPAC Namepropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate
SMILESCCCOC(=O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-2-6-22-7(20)4-3-5-19-8(21)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3,(H,19,21)
InChIKeyINLSZPQHKHIZOD-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-Tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
CID 587889
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
5-amino-1-pentanol, N,O-bis(heptafluorobutyryl)-
CID 91736094
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]ethyl ester
CID 91736150
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
6-Amino-1-hexanol, N,O-bis(heptafluorobutyryl)-
CID 91736164
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
2,2,2-Trifluoroethyl 4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}butanoate
CID 129844166
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate?
The IUPAC name of propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate (CID 624678) is propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate.
What is the SMILES notation for propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate?
The canonical SMILES for propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate is CCCOC(=O)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate?
The InChIKey is INLSZPQHKHIZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO3/c1-2-6-22-7(20)4-3-5-19-8(21)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3,(H,19,21).
What are the key properties of propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate?
propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate has a molecular weight of 341.22 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanoate is sourced from PubChem (CID 624678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).