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

C14H20F7NO3 — CID 91737551

IUPACheptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-3-4-5-6-7-8-25-10(23)9-22(2)11(24)12(15,16)13(17,18)14(19,20)21/h3-9H2,1-2H3
InChIKeyUTHMOGRSMJPFQD-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.79
Rot. Bonds10

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

heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737551) has the molecular formula C14H20F7NO3 and a molecular weight of 383.30 g/mol. Its IUPAC name is heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737551
Molecular FormulaC14H20F7NO3
Molecular Weight383.30 g/mol
Exact Mass383.13
IUPAC Nameheptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-3-4-5-6-7-8-25-10(23)9-22(2)11(24)12(15,16)13(17,18)14(19,20)21/h3-9H2,1-2H3
InChIKeyUTHMOGRSMJPFQD-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.79
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'}

Analyze heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737551) is heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is UTHMOGRSMJPFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F7NO3/c1-3-4-5-6-7-8-25-10(23)9-22(2)11(24)12(15,16)13(17,18)14(19,20)21/h3-9H2,1-2H3.
What are the key properties of heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 383.30 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).