(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane

C15H9F5O — CID 56964819

IUPAC(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane
SMILESC[C@@H]1O[C@@]1(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5O/c1-7-15(21-7,8-5-3-2-4-6-8)9-10(16)12(18)14(20)13(19)11(9)17/h2-7H,1H3/t7-,15-/m0/s1
InChIKeyWPGXWBYECLJSQH-ZIDLFYJRSA-N
MW300.23 g/mol
LogP4.04
Rot. Bonds2

About (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane

(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane (PubChem CID 56964819) has the molecular formula C15H9F5O and a molecular weight of 300.23 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane
PubChem CID56964819
Molecular FormulaC15H9F5O
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane
SMILESC[C@@H]1O[C@@]1(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5O/c1-7-15(21-7,8-5-3-2-4-6-8)9-10(16)12(18)14(20)13(19)11(9)17/h2-7H,1H3/t7-,15-/m0/s1
InChIKeyWPGXWBYECLJSQH-ZIDLFYJRSA-N
XLogP4.04
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane?
The IUPAC name of (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane (CID 56964819) is (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane.
What is the SMILES notation for (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane?
The canonical SMILES for (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane is C[C@@H]1O[C@@]1(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane?
The InChIKey is WPGXWBYECLJSQH-ZIDLFYJRSA-N. The full InChI is InChI=1S/C15H9F5O/c1-7-15(21-7,8-5-3-2-4-6-8)9-10(16)12(18)14(20)13(19)11(9)17/h2-7H,1H3/t7-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane?
(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane has a molecular weight of 300.23 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane is sourced from PubChem (CID 56964819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).