3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C9H4F6O2 — CID 86661428

IUPAC3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C9H4F6O2/c10-6-3-4(7(16)17)1-2-5(6)8(11,12)9(13,14)15/h1-3H,(H,16,17)
InChIKeyAFSKNUAWSRKLGL-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.18
Rot. Bonds2

About 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 86661428) has the molecular formula C9H4F6O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID86661428
Molecular FormulaC9H4F6O2
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C9H4F6O2/c10-6-3-4(7(16)17)1-2-5(6)8(11,12)9(13,14)15/h1-3H,(H,16,17)
InChIKeyAFSKNUAWSRKLGL-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
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3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
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4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
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4-(chloromethyl)-3-fluorobenzoic acid
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3-fluoro-4-methylsulfinylbenzoic acid
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4-(2-aminoethyl)-3-fluorobenzoic acid
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CID 28604177

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 86661428) is 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is AFSKNUAWSRKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2/c10-6-3-4(7(16)17)1-2-5(6)8(11,12)9(13,14)15/h1-3H,(H,16,17).
What are the key properties of 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 258.12 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 86661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).