acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate

C25H38F3NO3 — CID 88789824

IUPACacetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO3/c1-21(30)32-24(31)22-15-17-23(18-16-22)29-20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-25(26,27)28/h15-18,29H,2-14,19-20H2,1H3
InChIKeyCCLBIIHIYAZRIM-UHFFFAOYSA-N
MW457.58 g/mol
LogP7.83
Rot. Bonds17

About acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate

acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate (PubChem CID 88789824) has the molecular formula C25H38F3NO3 and a molecular weight of 457.58 g/mol. Its IUPAC name is acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate.

Molecular Properties

Compound Nameacetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
PubChem CID88789824
Molecular FormulaC25H38F3NO3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Nameacetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO3/c1-21(30)32-24(31)22-15-17-23(18-16-22)29-20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-25(26,27)28/h15-18,29H,2-14,19-20H2,1H3
InChIKeyCCLBIIHIYAZRIM-UHFFFAOYSA-N
XLogP7.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate 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
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
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
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
CID 20549331

Frequently Asked Questions

What is the IUPAC name of acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The IUPAC name of acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate (CID 88789824) is acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate.
What is the SMILES notation for acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The canonical SMILES for acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate is CC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The InChIKey is CCLBIIHIYAZRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO3/c1-21(30)32-24(31)22-15-17-23(18-16-22)29-20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-25(26,27)28/h15-18,29H,2-14,19-20H2,1H3.
What are the key properties of acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate has a molecular weight of 457.58 g/mol, XLogP of 7.83, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate is sourced from PubChem (CID 88789824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).