3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid

C9H5F5O3 — CID 14461301

IUPAC3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)
InChIKeyBCGBIUZYGBHRRB-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.92
Rot. Bonds3

About 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid

3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid (PubChem CID 14461301) has the molecular formula C9H5F5O3 and a molecular weight of 256.13 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid
PubChem CID14461301
Molecular FormulaC9H5F5O3
Molecular Weight256.13 g/mol
Exact Mass256.02
IUPAC Name3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)
InChIKeyBCGBIUZYGBHRRB-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid (CID 14461301) is 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid is O=C(O)c1cccc(OC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid?
The InChIKey is BCGBIUZYGBHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid?
3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid has a molecular weight of 256.13 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethoxy)benzoic acid is sourced from PubChem (CID 14461301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).