3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid

C25H36F3NO2 — CID 57083085

IUPAC3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NCCCCCCCCC=CCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H36F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h2,4,14-19,29H,1,3,5-13,20-21H2,(H,30,31)
InChIKeyVIRULRMFNYMMER-UHFFFAOYSA-N
MW439.56 g/mol
LogP8.00
Rot. Bonds17

About 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid

3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid (PubChem CID 57083085) has the molecular formula C25H36F3NO2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid
PubChem CID57083085
Molecular FormulaC25H36F3NO2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NCCCCCCCCC=CCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H36F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h2,4,14-19,29H,1,3,5-13,20-21H2,(H,30,31)
InChIKeyVIRULRMFNYMMER-UHFFFAOYSA-N
XLogP8.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid (CID 57083085) is 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NCCCCCCCCC=CCCCCCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid?
The InChIKey is VIRULRMFNYMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h2,4,14-19,29H,1,3,5-13,20-21H2,(H,30,31).
What are the key properties of 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid?
3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid has a molecular weight of 439.56 g/mol, XLogP of 8.00, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(16,16,16-trifluorohexadec-9-enylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57083085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).