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

C11H14F7NO3 — CID 91737646

IUPACbutyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-3-4-5-22-7(20)6-19(2)8(21)9(12,13)10(14,15)11(16,17)18/h3-6H2,1-2H3
InChIKeyCXBXPQYSYFOJMR-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.62
Rot. Bonds7

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

butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737646) has the molecular formula C11H14F7NO3 and a molecular weight of 341.22 g/mol. Its IUPAC name is butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737646
Molecular FormulaC11H14F7NO3
Molecular Weight341.22 g/mol
Exact Mass341.09
IUPAC Namebutyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-3-4-5-22-7(20)6-19(2)8(21)9(12,13)10(14,15)11(16,17)18/h3-6H2,1-2H3
InChIKeyCXBXPQYSYFOJMR-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Sarcosine, n-heptafluorobutyryl-, isobutyl ester
CID 13743419
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-heptafluorobutyryl-, isohexyl ester
CID 91737550
Sarcosine, n-heptafluorobutyryl-, heptyl ester
CID 91737551
Sarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737613
Sarcosine, n-heptafluorobutyryl-, ethyl ester
CID 91737617
Sarcosine, n-heptafluorobutyryl-, pentyl ester
CID 91737639
Sarcosine, n-heptafluorobutyryl-, nonyl ester
CID 91737665

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737646) is butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is CXBXPQYSYFOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO3/c1-3-4-5-22-7(20)6-19(2)8(21)9(12,13)10(14,15)11(16,17)18/h3-6H2,1-2H3.
What are the key properties of butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 341.22 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).