2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane

C14H9F5OS — CID 10567683

IUPAC2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc(C2(C(F)(F)c3cccs3)CO2)cc1
InChIInChI=1S/C14H9F5OS/c15-13(16,11-2-1-7-21-11)12(8-20-12)9-3-5-10(6-4-9)14(17,18)19/h1-7H,8H2
InChIKeyHTXJGCJYUTYDMK-UHFFFAOYSA-N
MW320.28 g/mol
LogP4.78
Rot. Bonds3

About 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane

2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (PubChem CID 10567683) has the molecular formula C14H9F5OS and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
PubChem CID10567683
Molecular FormulaC14H9F5OS
Molecular Weight320.28 g/mol
Exact Mass320.03
IUPAC Name2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1ccc(C2(C(F)(F)c3cccs3)CO2)cc1
InChIInChI=1S/C14H9F5OS/c15-13(16,11-2-1-7-21-11)12(8-20-12)9-3-5-10(6-4-9)14(17,18)19/h1-7H,8H2
InChIKeyHTXJGCJYUTYDMK-UHFFFAOYSA-N
XLogP4.78
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (CID 10567683) is 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane is FC(F)(F)c1ccc(C2(C(F)(F)c3cccs3)CO2)cc1.
What is the InChIKey of 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The InChIKey is HTXJGCJYUTYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5OS/c15-13(16,11-2-1-7-21-11)12(8-20-12)9-3-5-10(6-4-9)14(17,18)19/h1-7H,8H2.
What are the key properties of 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane has a molecular weight of 320.28 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(thiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 10567683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).