4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid

C26H40F3NO3 — CID 20549352

IUPAC4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C26H40F3NO3/c27-26(28,29)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-30-23-16-14-22(15-17-23)24(31)18-19-25(32)33/h14-17,30H,1-13,18-21H2,(H,32,33)
InChIKeyNBDVWMWUFVSFBF-UHFFFAOYSA-N
MW471.60 g/mol
LogP8.17
Rot. Bonds20

About 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid

4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid (PubChem CID 20549352) has the molecular formula C26H40F3NO3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
PubChem CID20549352
Molecular FormulaC26H40F3NO3
Molecular Weight471.60 g/mol
Exact Mass471.30
IUPAC Name4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C26H40F3NO3/c27-26(28,29)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-30-23-16-14-22(15-17-23)24(31)18-19-25(32)33/h14-17,30H,1-13,18-21H2,(H,32,33)
InChIKeyNBDVWMWUFVSFBF-UHFFFAOYSA-N
XLogP8.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
CID 177394657
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
1,4-bis[4-(2-hydroxyethylamino)phenyl]butane-1,4-dione
CID 70882599
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
CID 163432105

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid (CID 20549352) is 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid?
The InChIKey is NBDVWMWUFVSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3NO3/c27-26(28,29)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-30-23-16-14-22(15-17-23)24(31)18-19-25(32)33/h14-17,30H,1-13,18-21H2,(H,32,33).
What are the key properties of 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid?
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid has a molecular weight of 471.60 g/mol, XLogP of 8.17, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid is sourced from PubChem (CID 20549352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).