ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate

C27H44F3NO2 — CID 20549401

IUPACethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H44F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,18,21-23H2,1H3
InChIKeyILNHEJGRGLVHAF-UHFFFAOYSA-N
MW471.65 g/mol
LogP8.62
Rot. Bonds20

About ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate

ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate (PubChem CID 20549401) has the molecular formula C27H44F3NO2 and a molecular weight of 471.65 g/mol. Its IUPAC name is ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate
PubChem CID20549401
Molecular FormulaC27H44F3NO2
Molecular Weight471.65 g/mol
Exact Mass471.33
IUPAC Nameethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H44F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,18,21-23H2,1H3
InChIKeyILNHEJGRGLVHAF-UHFFFAOYSA-N
XLogP8.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate (CID 20549401) is ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate is CCOC(=O)CCc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate?
The InChIKey is ILNHEJGRGLVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,18,21-23H2,1H3.
What are the key properties of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate?
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate has a molecular weight of 471.65 g/mol, XLogP of 8.62, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]propanoate is sourced from PubChem (CID 20549401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).