2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C9H6F5NO2 — CID 167162361

IUPAC2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESNc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)4-1-2-5(7(16)17)6(15)3-4/h1-3H,15H2,(H,16,17)
InChIKeyJAOXNURNPMXKFY-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.62
Rot. Bonds2

About 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 167162361) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID167162361
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESNc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)4-1-2-5(7(16)17)6(15)3-4/h1-3H,15H2,(H,16,17)
InChIKeyJAOXNURNPMXKFY-UHFFFAOYSA-N
XLogP2.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 167162361) is 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is Nc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is JAOXNURNPMXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)4-1-2-5(7(16)17)6(15)3-4/h1-3H,15H2,(H,16,17).
What are the key properties of 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 255.14 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 167162361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).