ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate

C20H40FNO2 — CID 88789801

IUPACethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate
SMILESCCCCCCCCCCCCC(CCC)NC(F)C(=O)OCC
InChIInChI=1S/C20H40FNO2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-19(21)20(23)24-6-3/h18-19,22H,4-17H2,1-3H3
InChIKeyXVHBWOKRQOCTHL-UHFFFAOYSA-N
MW345.54 g/mol
LogP5.91
Rot. Bonds17

About ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate

ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate (PubChem CID 88789801) has the molecular formula C20H40FNO2 and a molecular weight of 345.54 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate
PubChem CID88789801
Molecular FormulaC20H40FNO2
Molecular Weight345.54 g/mol
Exact Mass345.30
IUPAC Nameethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate
SMILESCCCCCCCCCCCCC(CCC)NC(F)C(=O)OCC
InChIInChI=1S/C20H40FNO2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-19(21)20(23)24-6-3/h18-19,22H,4-17H2,1-3H3
InChIKeyXVHBWOKRQOCTHL-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate?
The IUPAC name of ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate (CID 88789801) is ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate is CCCCCCCCCCCCC(CCC)NC(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate?
The InChIKey is XVHBWOKRQOCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40FNO2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-19(21)20(23)24-6-3/h18-19,22H,4-17H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate?
ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate has a molecular weight of 345.54 g/mol, XLogP of 5.91, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(hexadecan-4-ylamino)acetate is sourced from PubChem (CID 88789801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).