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

C13H18F7NO3 — CID 91737550

IUPAC4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7NO3/c1-8(2)5-4-6-24-9(22)7-21(3)10(23)11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3
InChIKeyQYZDIFAFDRFMFB-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.26
Rot. Bonds8

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

4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737550) has the molecular formula C13H18F7NO3 and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737550
Molecular FormulaC13H18F7NO3
Molecular Weight369.28 g/mol
Exact Mass369.12
IUPAC Name4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7NO3/c1-8(2)5-4-6-24-9(22)7-21(3)10(23)11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3
InChIKeyQYZDIFAFDRFMFB-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737550) is 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is QYZDIFAFDRFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3/c1-8(2)5-4-6-24-9(22)7-21(3)10(23)11(14,15)12(16,17)13(18,19)20/h8H,4-7H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 369.28 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).