2-[(2,3,4-trifluorophenyl)methyl]oxirane

C9H7F3O — CID 115410530

IUPAC2-[(2,3,4-trifluorophenyl)methyl]oxirane
SMILESFc1ccc(CC2CO2)c(F)c1F
InChIInChI=1S/C9H7F3O/c10-7-2-1-5(3-6-4-13-6)8(11)9(7)12/h1-2,6H,3-4H2
InChIKeyCSETXLIDISSMDA-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.05
Rot. Bonds2

About 2-[(2,3,4-trifluorophenyl)methyl]oxirane

2-[(2,3,4-trifluorophenyl)methyl]oxirane (PubChem CID 115410530) has the molecular formula C9H7F3O and a molecular weight of 188.15 g/mol. Its IUPAC name is 2-[(2,3,4-trifluorophenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(2,3,4-trifluorophenyl)methyl]oxirane
PubChem CID115410530
Molecular FormulaC9H7F3O
Molecular Weight188.15 g/mol
Exact Mass188.04
IUPAC Name2-[(2,3,4-trifluorophenyl)methyl]oxirane
SMILESFc1ccc(CC2CO2)c(F)c1F
InChIInChI=1S/C9H7F3O/c10-7-2-1-5(3-6-4-13-6)8(11)9(7)12/h1-2,6H,3-4H2
InChIKeyCSETXLIDISSMDA-UHFFFAOYSA-N
XLogP2.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2,3,4-trifluorophenyl)methyl]oxirane?
The IUPAC name of 2-[(2,3,4-trifluorophenyl)methyl]oxirane (CID 115410530) is 2-[(2,3,4-trifluorophenyl)methyl]oxirane.
What is the SMILES notation for 2-[(2,3,4-trifluorophenyl)methyl]oxirane?
The canonical SMILES for 2-[(2,3,4-trifluorophenyl)methyl]oxirane is Fc1ccc(CC2CO2)c(F)c1F.
What is the InChIKey of 2-[(2,3,4-trifluorophenyl)methyl]oxirane?
The InChIKey is CSETXLIDISSMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O/c10-7-2-1-5(3-6-4-13-6)8(11)9(7)12/h1-2,6H,3-4H2.
What are the key properties of 2-[(2,3,4-trifluorophenyl)methyl]oxirane?
2-[(2,3,4-trifluorophenyl)methyl]oxirane has a molecular weight of 188.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluorophenyl)methyl]oxirane is sourced from PubChem (CID 115410530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).