N-trifluoroacetyl-4-(hexadecylamino)benzoic acid
PubChem CID
20437350
Structure
Molecular Formula
Synonyms
- N-trifluoroacetyl-4-(hexadecylamino)benzoic acid
- SCHEMBL11070556
- p-(2,2,2-trifluoro-N-hexadecylacetamido)benzoic acid
Molecular Weight
457.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-12-05
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
hexadecyl-N(Tfa)4Abz-OH
Sequence
X
HELM
PEPTIDE1{[CCCCCCCCCCCCCCCCN(c1ccc(cc1)C(=O)O)C(=O)C(F)(F)F]}$$$$
IUPAC
N-(trifluoroacetyl)-N-hexadecyl-4-aminobenzoic acid
4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29(24(32)25(26,27)28)22-18-16-21(17-19-22)23(30)31/h16-19H,2-15,20H2,1H3,(H,30,31)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XOWLAMINPJVXFO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCN(C1=CC=C(C=C1)C(=O)O)C(=O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C25H38F3NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
457.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
9.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
457.28037856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
457.28037856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
517
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XOWLAMINPJVXFO-UHFFFAOYSA-N
- Wikidata4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoic acidhttps://www.wikidata.org/wiki/Q107955326
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403385008https://pubchem.ncbi.nlm.nih.gov/substance/403385008
CONTENTS