2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid

C10H4F5NO3 — CID 81357728

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(C(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C10H4F5NO3/c11-9(12,10(13,14)15)8-16-5-3-4(7(17)18)1-2-6(5)19-8/h1-3H,(H,17,18)
InChIKeyZTCWGNMCNBAXBR-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.18
Rot. Bonds2

About 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid

2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81357728) has the molecular formula C10H4F5NO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81357728
Molecular FormulaC10H4F5NO3
Molecular Weight281.14 g/mol
Exact Mass281.01
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(C(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C10H4F5NO3/c11-9(12,10(13,14)15)8-16-5-3-4(7(17)18)1-2-6(5)19-8/h1-3H,(H,17,18)
InChIKeyZTCWGNMCNBAXBR-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid (CID 81357728) is 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(C(F)(F)C(F)(F)F)nc2c1.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is ZTCWGNMCNBAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO3/c11-9(12,10(13,14)15)8-16-5-3-4(7(17)18)1-2-6(5)19-8/h1-3H,(H,17,18).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid?
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 281.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81357728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).