4-(13,13,13-trifluorotridecylamino)benzoic acid

C20H30F3NO2 — CID 20549414

IUPAC4-(13,13,13-trifluorotridecylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C20H30F3NO2/c21-20(22,23)15-9-7-5-3-1-2-4-6-8-10-16-24-18-13-11-17(12-14-18)19(25)26/h11-14,24H,1-10,15-16H2,(H,25,26)
InChIKeyZNLNTEQKUZXCIJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP6.65
Rot. Bonds14

About 4-(13,13,13-trifluorotridecylamino)benzoic acid

4-(13,13,13-trifluorotridecylamino)benzoic acid (PubChem CID 20549414) has the molecular formula C20H30F3NO2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-(13,13,13-trifluorotridecylamino)benzoic acid.

Molecular Properties

Compound Name4-(13,13,13-trifluorotridecylamino)benzoic acid
PubChem CID20549414
Molecular FormulaC20H30F3NO2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name4-(13,13,13-trifluorotridecylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C20H30F3NO2/c21-20(22,23)15-9-7-5-3-1-2-4-6-8-10-16-24-18-13-11-17(12-14-18)19(25)26/h11-14,24H,1-10,15-16H2,(H,25,26)
InChIKeyZNLNTEQKUZXCIJ-UHFFFAOYSA-N
XLogP6.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(13,13,13-trifluorotridecylamino)benzoic 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-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
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
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
4-(10-phenyldecylamino)benzoic acid
CID 13079660
4-(12-methyltridecylamino)benzoic acid
CID 21057297
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410

Frequently Asked Questions

What is the IUPAC name of 4-(13,13,13-trifluorotridecylamino)benzoic acid?
The IUPAC name of 4-(13,13,13-trifluorotridecylamino)benzoic acid (CID 20549414) is 4-(13,13,13-trifluorotridecylamino)benzoic acid.
What is the SMILES notation for 4-(13,13,13-trifluorotridecylamino)benzoic acid?
The canonical SMILES for 4-(13,13,13-trifluorotridecylamino)benzoic acid is O=C(O)c1ccc(NCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(13,13,13-trifluorotridecylamino)benzoic acid?
The InChIKey is ZNLNTEQKUZXCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO2/c21-20(22,23)15-9-7-5-3-1-2-4-6-8-10-16-24-18-13-11-17(12-14-18)19(25)26/h11-14,24H,1-10,15-16H2,(H,25,26).
What are the key properties of 4-(13,13,13-trifluorotridecylamino)benzoic acid?
4-(13,13,13-trifluorotridecylamino)benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,13,13-trifluorotridecylamino)benzoic acid is sourced from PubChem (CID 20549414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).