3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid

C9H3F5O3 — CID 88707298

IUPAC3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O3/c10-2-1(7-8(17-7)9(15)16)3(11)5(13)6(14)4(2)12/h7-8H,(H,15,16)
InChIKeyJKZAYVFMQTYCBB-UHFFFAOYSA-N
MW254.11 g/mol
LogP1.91
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid

3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid (PubChem CID 88707298) has the molecular formula C9H3F5O3 and a molecular weight of 254.11 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid
PubChem CID88707298
Molecular FormulaC9H3F5O3
Molecular Weight254.11 g/mol
Exact Mass254.00
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O3/c10-2-1(7-8(17-7)9(15)16)3(11)5(13)6(14)4(2)12/h7-8H,(H,15,16)
InChIKeyJKZAYVFMQTYCBB-UHFFFAOYSA-N
XLogP1.91
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid (CID 88707298) is 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid is O=C(O)C1OC1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid?
The InChIKey is JKZAYVFMQTYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5O3/c10-2-1(7-8(17-7)9(15)16)3(11)5(13)6(14)4(2)12/h7-8H,(H,15,16).
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid?
3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid has a molecular weight of 254.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 88707298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).