ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate

C27H42F3NO2 — CID 20549319

IUPACethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H42F3NO2/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/h16-21,31H,2-15,22-23H2,1H3/b21-18+
InChIKeyYNSVFLZSYMRTGV-DYTRJAOYSA-N
MW469.63 g/mol
LogP8.70
Rot. Bonds19

About ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate

ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate (PubChem CID 20549319) has the molecular formula C27H42F3NO2 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate
PubChem CID20549319
Molecular FormulaC27H42F3NO2
Molecular Weight469.63 g/mol
Exact Mass469.32
IUPAC Nameethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H42F3NO2/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/h16-21,31H,2-15,22-23H2,1H3/b21-18+
InChIKeyYNSVFLZSYMRTGV-DYTRJAOYSA-N
XLogP8.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate (CID 20549319) is ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate?
The InChIKey is YNSVFLZSYMRTGV-DYTRJAOYSA-N. The full InChI is InChI=1S/C27H42F3NO2/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/h16-21,31H,2-15,22-23H2,1H3/b21-18+.
What are the key properties of ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate has a molecular weight of 469.63 g/mol, XLogP of 8.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 20549319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).