4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid

C15H8F15NO2 — CID 20549376

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H8F15NO2/c16-9(17,5-31-7-3-1-6(2-4-7)8(32)33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2,(H,32,33)
InChIKeyRUESXSNSDAABBG-UHFFFAOYSA-N
MW519.20 g/mol
LogP6.17
Rot. Bonds9

About 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid

4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid (PubChem CID 20549376) has the molecular formula C15H8F15NO2 and a molecular weight of 519.20 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid
PubChem CID20549376
Molecular FormulaC15H8F15NO2
Molecular Weight519.20 g/mol
Exact Mass519.03
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H8F15NO2/c16-9(17,5-31-7-3-1-6(2-4-7)8(32)33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2,(H,32,33)
InChIKeyRUESXSNSDAABBG-UHFFFAOYSA-N
XLogP6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.20
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid (CID 20549376) is 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid is O=C(O)c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid?
The InChIKey is RUESXSNSDAABBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F15NO2/c16-9(17,5-31-7-3-1-6(2-4-7)8(32)33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5H2,(H,32,33).
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid?
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid has a molecular weight of 519.20 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)benzoic acid is sourced from PubChem (CID 20549376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).