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

C25H38F3NO2 — CID 54413104

IUPAC3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO2/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/h14-19,29H,1-13,20-21H2,(H,30,31)
InChIKeyVVNJZLLVJSWEPE-UHFFFAOYSA-N
MW441.58 g/mol
LogP8.22
Rot. Bonds18

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

3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid (PubChem CID 54413104) has the molecular formula C25H38F3NO2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
PubChem CID54413104
Molecular FormulaC25H38F3NO2
Molecular Weight441.58 g/mol
Exact Mass441.29
IUPAC Name3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO2/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/h14-19,29H,1-13,20-21H2,(H,30,31)
InChIKeyVVNJZLLVJSWEPE-UHFFFAOYSA-N
XLogP8.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid (CID 54413104) is 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic 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-enoic acid?
The InChIKey is VVNJZLLVJSWEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO2/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/h14-19,29H,1-13,20-21H2,(H,30,31).
What are the key properties of 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid has a molecular weight of 441.58 g/mol, XLogP of 8.22, 18 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-enoic acid is sourced from PubChem (CID 54413104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).