2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid

C13H5F13O2 — CID 22465882

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
SMILESO=C(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c14-8(15,6-4-2-1-3-5(6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,28)
InChIKeyZZSPLGQOAYRHQB-UHFFFAOYSA-N
MW440.16 g/mol
LogP5.58
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid (PubChem CID 22465882) has the molecular formula C13H5F13O2 and a molecular weight of 440.16 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
PubChem CID22465882
Molecular FormulaC13H5F13O2
Molecular Weight440.16 g/mol
Exact Mass440.01
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
SMILESO=C(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c14-8(15,6-4-2-1-3-5(6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,28)
InChIKeyZZSPLGQOAYRHQB-UHFFFAOYSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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

2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
CID 102492751
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 12871968
2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
CID 154265590
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
tris[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
CID 102270271
[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] propanoate
CID 19089422
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69465105
2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid
CID 87351961
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid (CID 22465882) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid is O=C(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid?
The InChIKey is ZZSPLGQOAYRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O2/c14-8(15,6-4-2-1-3-5(6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,28).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid has a molecular weight of 440.16 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid is sourced from PubChem (CID 22465882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).