2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane

C9H6ClF3O — CID 22379757

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc(Cl)c(C2CO2)c1
InChIInChI=1S/C9H6ClF3O/c10-7-2-1-5(9(11,12)13)3-6(7)8-4-14-8/h1-3,8H,4H2
InChIKeyORTXGGNAALVCLZ-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.43
Rot. Bonds1

About 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane

2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane (PubChem CID 22379757) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane
PubChem CID22379757
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc(Cl)c(C2CO2)c1
InChIInChI=1S/C9H6ClF3O/c10-7-2-1-5(9(11,12)13)3-6(7)8-4-14-8/h1-3,8H,4H2
InChIKeyORTXGGNAALVCLZ-UHFFFAOYSA-N
XLogP3.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorostyrene oxide
CID 197010
2-(3-Chlorophenyl)oxirane
CID 155613
(2,4-Dichlorophenyl)oxirane
CID 114557
2-(2-Chlorophenyl)oxirane
CID 560709
(R)-(+)-3-Chlorostyrene oxide
CID 10898919
(2R)-2-(2-chlorophenyl)oxirane
CID 12035191
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
O-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;hydrochloride
CID 127039239
2-(4-Chlorophenyl)-2-methyloxirane
CID 160587
4-Chlorostilbene oxide
CID 608511
4-Chlorostyrene oxide, (R)-
CID 10130074
2-(2,4-Dichlorophenyl)-2-methyloxirane
CID 19992437

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane (CID 22379757) is 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane is FC(F)(F)c1ccc(Cl)c(C2CO2)c1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane?
The InChIKey is ORTXGGNAALVCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c10-7-2-1-5(9(11,12)13)3-6(7)8-4-14-8/h1-3,8H,4H2.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane?
2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane has a molecular weight of 222.59 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 22379757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).