3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid

C25H36F3NO2 — CID 20549384

IUPAC3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(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/h14-15,17-18,29H,1-13,20-21H2,(H,30,31)
InChIKeyDQTODMHUXCNUSC-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.56
Rot. Bonds16

About 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid

3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid (PubChem CID 20549384) has the molecular formula C25H36F3NO2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
PubChem CID20549384
Molecular FormulaC25H36F3NO2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(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/h14-15,17-18,29H,1-13,20-21H2,(H,30,31)
InChIKeyDQTODMHUXCNUSC-UHFFFAOYSA-N
XLogP7.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid (CID 20549384) is 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid?
The InChIKey is DQTODMHUXCNUSC-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/h14-15,17-18,29H,1-13,20-21H2,(H,30,31).
What are the key properties of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid?
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid has a molecular weight of 439.56 g/mol, XLogP of 7.56, 16 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-trifluorohexadecylamino)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 20549384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).