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

C25H42F7NO3 — CID 91737664

IUPACoctadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21(34)20-33(2)22(35)23(26,27)24(28,29)25(30,31)32/h3-20H2,1-2H3
InChIKeyLGEZHUOBMHLAQZ-UHFFFAOYSA-N
MW537.60 g/mol
LogP8.08
Rot. Bonds21

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

octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737664) has the molecular formula C25H42F7NO3 and a molecular weight of 537.60 g/mol. Its IUPAC name is octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737664
Molecular FormulaC25H42F7NO3
Molecular Weight537.60 g/mol
Exact Mass537.31
IUPAC Nameoctadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21(34)20-33(2)22(35)23(26,27)24(28,29)25(30,31)32/h3-20H2,1-2H3
InChIKeyLGEZHUOBMHLAQZ-UHFFFAOYSA-N
XLogP8.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 58.08
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 octadecyl 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 octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737664) is octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is LGEZHUOBMHLAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21(34)20-33(2)22(35)23(26,27)24(28,29)25(30,31)32/h3-20H2,1-2H3.
What are the key properties of octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 537.60 g/mol, XLogP of 8.08, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).